(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide

C32H37ClF3NO6 — CID 149479145

IUPAC(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CO)CC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H37ClF3NO6/c1-19(2)25(29(41)32(34,35)36)17-26(39)28(20-6-12-24(43-3)13-7-20)37-30(42)21(18-38)16-27(40)31(14-4-5-15-31)22-8-10-23(33)11-9-22/h6-13,19,21,25,28,38H,4-5,14-18H2,1-3H3,(H,37,42)/t21-,25-,28-/m0/s1
InChIKeyZCXBACLFHKZCJB-QLADTWODSA-N
MW624.10 g/mol
LogP5.95
Rot. Bonds14

About (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide

(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide (PubChem CID 149479145) has the molecular formula C32H37ClF3NO6 and a molecular weight of 624.10 g/mol. Its IUPAC name is (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide.

Molecular Properties

Compound Name(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide
PubChem CID149479145
Molecular FormulaC32H37ClF3NO6
Molecular Weight624.10 g/mol
Exact Mass623.23
IUPAC Name(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CO)CC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H37ClF3NO6/c1-19(2)25(29(41)32(34,35)36)17-26(39)28(20-6-12-24(43-3)13-7-20)37-30(42)21(18-38)16-27(40)31(14-4-5-15-31)22-8-10-23(33)11-9-22/h6-13,19,21,25,28,38H,4-5,14-18H2,1-3H3,(H,37,42)/t21-,25-,28-/m0/s1
InChIKeyZCXBACLFHKZCJB-QLADTWODSA-N
XLogP5.95
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.10
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide with MolForge

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Related Compounds

(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
CID 159565340
1-(4-chlorophenyl)-N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide
CID 137365724
(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
CID 158233758
N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide
CID 159036191
tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
CID 158691043
N-[(2S)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(3,3,3-trifluoro-2-oxopropyl)amino]ethyl]amino]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide;propane
CID 145361245
N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 158329401
2-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137365603
1-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide
CID 97185327
1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 160961115
(2R)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 162369442
(2S)-2-[[2,2-difluoro-2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365579

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide?
The IUPAC name of (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide (CID 149479145) is (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide.
What is the SMILES notation for (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide?
The canonical SMILES for (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide is COc1ccc([C@H](NC(=O)[C@H](CO)CC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide?
The InChIKey is ZCXBACLFHKZCJB-QLADTWODSA-N. The full InChI is InChI=1S/C32H37ClF3NO6/c1-19(2)25(29(41)32(34,35)36)17-26(39)28(20-6-12-24(43-3)13-7-20)37-30(42)21(18-38)16-27(40)31(14-4-5-15-31)22-8-10-23(33)11-9-22/h6-13,19,21,25,28,38H,4-5,14-18H2,1-3H3,(H,37,42)/t21-,25-,28-/m0/s1.
What are the key properties of (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide?
(2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide has a molecular weight of 624.10 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(4-chlorophenyl)cyclopentyl]-2-(hydroxymethyl)-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]butanamide is sourced from PubChem (CID 149479145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).