(2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)

C173H241Br6Cl8F4N13O13 — CID 157406965

About (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)

(2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one) (PubChem CID 157406965) has the molecular formula C173H241Br6Cl8F4N13O13 and a molecular weight of 3549.95 g/mol. Its IUPAC name is (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one).

Molecular Properties

• Compound Name: (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)
• PubChem CID: 157406965
• Molecular Formula: C173H241Br6Cl8F4N13O13
• Molecular Weight: 3549.95 g/mol
• Exact Mass: 3538.11
• IUPAC Name: (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)
• SMILES: C=C(C(C)C)[C@H](CN(CC1CC1)CC1CC1)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)c(F)c1.CC(C)C(=O)[C@@H](CN1CCN(C(C)C)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](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](CNC1CCOCC1)c1ccc(Br)c(F)c1.CC(C)C(=O)[C@H](CNC=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)c(F)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)c(F)c1
• InChI: InChI=1S/C21H30BrN.3C19H28Cl2N2O.2C17H23BrFNO2.C17H23Cl2NO2.C16H21BrFNO.C15H21BrFNO.C13H16BrNO2/c1-15(2)16(3)21(19-8-10-20(22)11-9-19)14-23(12-17-4-5-17)13-18-6-7-18;3*1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;2*1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;1-11(2)17(22)14(10-20-7-5-13(21)6-8-20)12-3-4-15(18)16(19)9-12;1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11;1-9(2)13(17)12(7-15-8-16)10-3-5-11(14)6-4-10/h8-11,15,17-18,21H,3-7,12-14H2,1-2H3;3*5-6,11,13-14,16H,7-10,12H2,1-4H3;2*3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-4,9,11,13-14,21H,5-8,10H2,1-2H3;5-7,10-11,13,19H,3-4,8-9H2,1-2H3;5-7,9-10,12,18H,8H2,1-4H3;3-6,8-9,12H,7H2,1-2H3,(H,15,16)/t21-;3*16-;14-;;14-;13-;2*12-/m01001.1111/s1
• InChIKey: BNVFKPXRPBYUBH-KKZBYXRASA-N
• XLogP: 40.24
• TPSA: 295.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 63
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3549.95
LogP ≤ 5	40.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)?

The IUPAC name of (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one) (CID 157406965) is (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one).

What is the SMILES notation for (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)?

The canonical SMILES for (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one) is C=C(C(C)C)[C@H](CN(CC1CC1)CC1CC1)c1ccc(Br)cc1.CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)c(F)c1.CC(C)C(=O)[C@@H](CN1CCN(C(C)C)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](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](CNC1CCOCC1)c1ccc(Br)c(F)c1.CC(C)C(=O)[C@H](CNC=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)c(F)c1.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)c(F)c1.

What is the InChIKey of (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)?

The InChIKey is BNVFKPXRPBYUBH-KKZBYXRASA-N. The full InChI is InChI=1S/C21H30BrN.3C19H28Cl2N2O.2C17H23BrFNO2.C17H23Cl2NO2.C16H21BrFNO.C15H21BrFNO.C13H16BrNO2/c1-15(2)16(3)21(19-8-10-20(22)11-9-19)14-23(12-17-4-5-17)13-18-6-7-18;3*1-13(2)19(24)16(15-5-6-17(20)18(21)11-15)12-22-7-9-23(10-8-22)14(3)4;2*1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;1-11(2)17(22)14(10-20-7-5-13(21)6-8-20)12-3-4-15(18)16(19)9-12;1-10(2)16(20)13(9-19-8-11-3-4-11)12-5-6-14(17)15(18)7-12;1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11;1-9(2)13(17)12(7-15-8-16)10-3-5-11(14)6-4-10/h8-11,15,17-18,21H,3-7,12-14H2,1-2H3;3*5-6,11,13-14,16H,7-10,12H2,1-4H3;2*3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-4,9,11,13-14,21H,5-8,10H2,1-2H3;5-7,10-11,13,19H,3-4,8-9H2,1-2H3;5-7,9-10,12,18H,8H2,1-4H3;3-6,8-9,12H,7H2,1-2H3,(H,15,16)/t21-;3*16-;14-;;14-;13-;2*12-/m01001.1111/s1.

What are the key properties of (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)?

(2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one) has a molecular weight of 3549.95 g/mol, XLogP of 40.24, 63 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one) is sourced from PubChem (CID 157406965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).