(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one

C118H161Cl9F6N8O14 — CID 159656859

IUPAC(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)C(CNC1CCOCC1)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](CN1CCC(O)CC1)c1ccc(OC(F)(F)F)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](CNC1CCOCC1)c1ccc(Cl)c(F)c1.COc1ccc([C@H](CN2CCC(O)CC2)C(=O)C(C)C)cc1F
InChIInChI=1S/C19H28Cl2N2O.C18H23F4NO3.C18H26FNO3.2C17H23Cl2NO2.C17H23ClFNO2.C12H15Cl2NO/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;1-11(2)17(25)14(10-23-7-5-13(24)6-8-23)12-3-4-16(15(19)9-12)26-18(20,21)22;1-12(2)18(22)15(11-20-8-6-14(21)7-9-20)13-4-5-17(23-3)16(19)10-13;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;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;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;3-4,9,11,13-14,24H,5-8,10H2,1-2H3;4-5,10,12,14-15,21H,6-9,11H2,1-3H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-4,9,11,13-14,21H,5-8,10H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-5,7,9H,6,15H2,1-2H3/t16-;14-;15-;;2*14-;/m110.01./s1
InChIKeyMSHBOHZVUAALTQ-UJZJECSQSA-N
MW2348.69 g/mol
LogP25.06
Rot. Bonds39

About (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one

(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one (PubChem CID 159656859) has the molecular formula C118H161Cl9F6N8O14 and a molecular weight of 2348.69 g/mol. Its IUPAC name is (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one
PubChem CID159656859
Molecular FormulaC118H161Cl9F6N8O14
Molecular Weight2348.69 g/mol
Exact Mass2342.92
IUPAC Name(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)C(CNC1CCOCC1)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](CN1CCC(O)CC1)c1ccc(OC(F)(F)F)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](CNC1CCOCC1)c1ccc(Cl)c(F)c1.COc1ccc([C@H](CN2CCC(O)CC2)C(=O)C(C)C)cc1F
InChIInChI=1S/C19H28Cl2N2O.C18H23F4NO3.C18H26FNO3.2C17H23Cl2NO2.C17H23ClFNO2.C12H15Cl2NO/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;1-11(2)17(25)14(10-23-7-5-13(24)6-8-23)12-3-4-16(15(19)9-12)26-18(20,21)22;1-12(2)18(22)15(11-20-8-6-14(21)7-9-20)13-4-5-17(23-3)16(19)10-13;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;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;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;3-4,9,11,13-14,24H,5-8,10H2,1-2H3;4-5,10,12,14-15,21H,6-9,11H2,1-3H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-4,9,11,13-14,21H,5-8,10H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-5,7,9H,6,15H2,1-2H3/t16-;14-;15-;;2*14-;/m110.01./s1
InChIKeyMSHBOHZVUAALTQ-UJZJECSQSA-N
XLogP25.06
TPSA283.38 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002348.69
LogP ≤ 525.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one?
The IUPAC name of (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one (CID 159656859) is (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one.
What is the SMILES notation for (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one?
The canonical SMILES for (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one is CC(C)C(=O)C(CN)c1ccc(Cl)c(Cl)c1.CC(C)C(=O)C(CNC1CCOCC1)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](CN1CCC(O)CC1)c1ccc(OC(F)(F)F)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](CNC1CCOCC1)c1ccc(Cl)c(F)c1.COc1ccc([C@H](CN2CCC(O)CC2)C(=O)C(C)C)cc1F.
What is the InChIKey of (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one?
The InChIKey is MSHBOHZVUAALTQ-UJZJECSQSA-N. The full InChI is InChI=1S/C19H28Cl2N2O.C18H23F4NO3.C18H26FNO3.2C17H23Cl2NO2.C17H23ClFNO2.C12H15Cl2NO/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;1-11(2)17(25)14(10-23-7-5-13(24)6-8-23)12-3-4-16(15(19)9-12)26-18(20,21)22;1-12(2)18(22)15(11-20-8-6-14(21)7-9-20)13-4-5-17(23-3)16(19)10-13;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;1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12;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;3-4,9,11,13-14,24H,5-8,10H2,1-2H3;4-5,10,12,14-15,21H,6-9,11H2,1-3H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-4,9,11,13-14,21H,5-8,10H2,1-2H3;3-4,9,11,13-14,20H,5-8,10H2,1-2H3;3-5,7,9H,6,15H2,1-2H3/t16-;14-;15-;;2*14-;/m110.01./s1.
What are the key properties of (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one?
(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one has a molecular weight of 2348.69 g/mol, XLogP of 25.06, 39 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-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-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2R)-2-(3-fluoro-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one is sourced from PubChem (CID 159656859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).