(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one

C99H143Cl4F5N8O8 — CID 159925449

IUPAC(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)C(=O)C(CNCCF)c1ccc(Cl)cc1.CC(C)C(=O)[C@@H](CN1CC[C@H](N(C)C)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN1CC[C@H](N(C)C)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CNC1CCOC1)c1ccc(Cl)cc1.COc1cc([C@@H](CNC(C)C)C(=O)C(C)C)ccc1F.Cc1cc([C@@H](CNC(C)C)C(=O)C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/2C18H27ClN2O.C17H24F3NO.C16H22ClNO2.C16H24FNO2.C14H19ClFNO/c2*1-13(2)18(22)17(14-5-7-15(19)8-6-14)12-21-10-9-16(11-21)20(3)4;1-10(2)16(22)15(9-21-11(3)4)13-6-12(5)7-14(8-13)17(18,19)20;1-11(2)16(19)15(9-18-14-7-8-20-10-14)12-3-5-13(17)6-4-12;1-10(2)16(19)13(9-18-11(3)4)12-6-7-14(17)15(8-12)20-5;1-10(2)14(18)13(9-17-8-7-16)11-3-5-12(15)6-4-11/h2*5-8,13,16-17H,9-12H2,1-4H3;6-8,10-11,15,21H,9H2,1-5H3;3-6,11,14-15,18H,7-10H2,1-2H3;6-8,10-11,13,18H,9H2,1-5H3;3-6,10,13,17H,7-9H2,1-2H3/t16-,17+;16-,17-;15-;14?,15-;13-;/m00111./s1
InChIKeyNYYLONHULPQHEP-STSGGHESSA-N
MW1810.08 g/mol
LogP20.27
Rot. Bonds38

About (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one

(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one (PubChem CID 159925449) has the molecular formula C99H143Cl4F5N8O8 and a molecular weight of 1810.08 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one
PubChem CID159925449
Molecular FormulaC99H143Cl4F5N8O8
Molecular Weight1810.08 g/mol
Exact Mass1806.97
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)C(=O)C(CNCCF)c1ccc(Cl)cc1.CC(C)C(=O)[C@@H](CN1CC[C@H](N(C)C)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN1CC[C@H](N(C)C)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CNC1CCOC1)c1ccc(Cl)cc1.COc1cc([C@@H](CNC(C)C)C(=O)C(C)C)ccc1F.Cc1cc([C@@H](CNC(C)C)C(=O)C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/2C18H27ClN2O.C17H24F3NO.C16H22ClNO2.C16H24FNO2.C14H19ClFNO/c2*1-13(2)18(22)17(14-5-7-15(19)8-6-14)12-21-10-9-16(11-21)20(3)4;1-10(2)16(22)15(9-21-11(3)4)13-6-12(5)7-14(8-13)17(18,19)20;1-11(2)16(19)15(9-18-14-7-8-20-10-14)12-3-5-13(17)6-4-12;1-10(2)16(19)13(9-18-11(3)4)12-6-7-14(17)15(8-12)20-5;1-10(2)14(18)13(9-17-8-7-16)11-3-5-12(15)6-4-11/h2*5-8,13,16-17H,9-12H2,1-4H3;6-8,10-11,15,21H,9H2,1-5H3;3-6,11,14-15,18H,7-10H2,1-2H3;6-8,10-11,13,18H,9H2,1-5H3;3-6,10,13,17H,7-9H2,1-2H3/t16-,17+;16-,17-;15-;14?,15-;13-;/m00111./s1
InChIKeyNYYLONHULPQHEP-STSGGHESSA-N
XLogP20.27
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.08
LogP ≤ 520.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one (CID 159925449) is (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one is CC(C)C(=O)C(CNCCF)c1ccc(Cl)cc1.CC(C)C(=O)[C@@H](CN1CC[C@H](N(C)C)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN1CC[C@H](N(C)C)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CNC1CCOC1)c1ccc(Cl)cc1.COc1cc([C@@H](CNC(C)C)C(=O)C(C)C)ccc1F.Cc1cc([C@@H](CNC(C)C)C(=O)C(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is NYYLONHULPQHEP-STSGGHESSA-N. The full InChI is InChI=1S/2C18H27ClN2O.C17H24F3NO.C16H22ClNO2.C16H24FNO2.C14H19ClFNO/c2*1-13(2)18(22)17(14-5-7-15(19)8-6-14)12-21-10-9-16(11-21)20(3)4;1-10(2)16(22)15(9-21-11(3)4)13-6-12(5)7-14(8-13)17(18,19)20;1-11(2)16(19)15(9-18-14-7-8-20-10-14)12-3-5-13(17)6-4-12;1-10(2)16(19)13(9-18-11(3)4)12-6-7-14(17)15(8-12)20-5;1-10(2)14(18)13(9-17-8-7-16)11-3-5-12(15)6-4-11/h2*5-8,13,16-17H,9-12H2,1-4H3;6-8,10-11,15,21H,9H2,1-5H3;3-6,11,14-15,18H,7-10H2,1-2H3;6-8,10-11,13,18H,9H2,1-5H3;3-6,10,13,17H,7-9H2,1-2H3/t16-,17+;16-,17-;15-;14?,15-;13-;/m00111./s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one?
(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 1810.08 g/mol, XLogP of 20.27, 38 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 159925449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).