(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one

C190H259Br2Cl16F4N13O17 — CID 159315208

IUPAC(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
SMILESCC(C)C(=O)C(CN)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Cl)c(F)c1.CC(C)C(=O)C(CNCC1CC1)c1ccc(Cl)c(F)c1.CC(C)C(=O)[C@@H](CN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CN)c1ccc(Cl)c(F)c1.CC(C)C(=O)[C@H](CN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Cl)c(Cl)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(Cl)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H28Cl2N2O.C17H24BrNO2.3C17H23Cl2NO2.C17H23ClFNO2.C16H21Cl2NO.C16H21ClFNO.C15H21Cl2NO.C15H21ClFNO.C12H16BrNO.C12H15ClFNO/c1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;1-12(2)17(20)16(13-3-5-14(18)6-4-13)11-19-15-7-9-21-10-8-15;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;2*1-11(2)17(22)14(10-20-7-5-13(21)6-8-20)12-3-4-15(18)16(19)9-12;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;2*1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;2*1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11;1-8(2)12(15)11(7-14)9-3-5-10(13)6-4-9;1-7(2)12(16)9(6-15)8-3-4-10(13)11(14)5-8/h5-6,11,13-14,16H,7-10,12H2,1-4H3;3-6,12,15-16,19H,7-11H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;2*3-4,9,11,13-14,21H,5-8,10H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;2*5-7,10-11,13,19H,3-4,8-9H2,1-2H3;2*5-7,9-10,12,18H,8H2,1-4H3;3-6,8,11H,7,14H2,1-2H3;3-5,7,9H,6,15H2,1-2H3/t16-;;3*14-;;13-;;2*12-;;9-/m0.110.1.11.1/s1
InChIKeyLDAXPYQFFWCDHI-BLBCCHHFSA-N
MW3800.28 g/mol
LogP44.64
Rot. Bonds68

About (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one

(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one (PubChem CID 159315208) has the molecular formula C190H259Br2Cl16F4N13O17 and a molecular weight of 3800.28 g/mol. Its IUPAC name is (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
PubChem CID159315208
Molecular FormulaC190H259Br2Cl16F4N13O17
Molecular Weight3800.28 g/mol
Exact Mass3788.31
IUPAC Name(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
SMILESCC(C)C(=O)C(CN)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Cl)c(F)c1.CC(C)C(=O)C(CNCC1CC1)c1ccc(Cl)c(F)c1.CC(C)C(=O)[C@@H](CN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CN)c1ccc(Cl)c(F)c1.CC(C)C(=O)[C@H](CN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Cl)c(Cl)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(Cl)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H28Cl2N2O.C17H24BrNO2.3C17H23Cl2NO2.C17H23ClFNO2.C16H21Cl2NO.C16H21ClFNO.C15H21Cl2NO.C15H21ClFNO.C12H16BrNO.C12H15ClFNO/c1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;1-12(2)17(20)16(13-3-5-14(18)6-4-13)11-19-15-7-9-21-10-8-15;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;2*1-11(2)17(22)14(10-20-7-5-13(21)6-8-20)12-3-4-15(18)16(19)9-12;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;2*1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;2*1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11;1-8(2)12(15)11(7-14)9-3-5-10(13)6-4-9;1-7(2)12(16)9(6-15)8-3-4-10(13)11(14)5-8/h5-6,11,13-14,16H,7-10,12H2,1-4H3;3-6,12,15-16,19H,7-11H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;2*3-4,9,11,13-14,21H,5-8,10H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;2*5-7,10-11,13,19H,3-4,8-9H2,1-2H3;2*5-7,9-10,12,18H,8H2,1-4H3;3-6,8,11H,7,14H2,1-2H3;3-5,7,9H,6,15H2,1-2H3/t16-;;3*14-;;13-;;2*12-;;9-/m0.110.1.11.1/s1
InChIKeyLDAXPYQFFWCDHI-BLBCCHHFSA-N
XLogP44.64
TPSA422.20 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds68
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003800.28
LogP ≤ 544.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one?
The IUPAC name of (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one (CID 159315208) is (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one.
What is the SMILES notation for (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one?
The canonical SMILES for (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one is CC(C)C(=O)C(CN)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Cl)c(F)c1.CC(C)C(=O)C(CNCC1CC1)c1ccc(Cl)c(F)c1.CC(C)C(=O)[C@@H](CN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CN)c1ccc(Cl)c(F)c1.CC(C)C(=O)[C@H](CN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Cl)c(Cl)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(Cl)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one?
The InChIKey is LDAXPYQFFWCDHI-BLBCCHHFSA-N. The full InChI is InChI=1S/C19H28Cl2N2O.C17H24BrNO2.3C17H23Cl2NO2.C17H23ClFNO2.C16H21Cl2NO.C16H21ClFNO.C15H21Cl2NO.C15H21ClFNO.C12H16BrNO.C12H15ClFNO/c1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;1-12(2)17(20)16(13-3-5-14(18)6-4-13)11-19-15-7-9-21-10-8-15;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;2*1-11(2)17(22)14(10-20-7-5-13(21)6-8-20)12-3-4-15(18)16(19)9-12;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;2*1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;2*1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11;1-8(2)12(15)11(7-14)9-3-5-10(13)6-4-9;1-7(2)12(16)9(6-15)8-3-4-10(13)11(14)5-8/h5-6,11,13-14,16H,7-10,12H2,1-4H3;3-6,12,15-16,19H,7-11H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;2*3-4,9,11,13-14,21H,5-8,10H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;2*5-7,10-11,13,19H,3-4,8-9H2,1-2H3;2*5-7,9-10,12,18H,8H2,1-4H3;3-6,8,11H,7,14H2,1-2H3;3-5,7,9H,6,15H2,1-2H3/t16-;;3*14-;;13-;;2*12-;;9-/m0.110.1.11.1/s1.
What are the key properties of (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one?
(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one has a molecular weight of 3800.28 g/mol, XLogP of 44.64, 68 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one is sourced from PubChem (CID 159315208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).