(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C30H37ClFN2O4P — CID 175974265

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(P(=O)(C3CCCCC3)C3CCCCC3)cc2)C1=O
InChIInChI=1S/C30H37ClFN2O4P/c31-22-17-21(18-23(32)19-22)20-33-28(35)30(37)15-16-34(29(30)36)24-11-13-27(14-12-24)39(38,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h11-14,17-19,25-26,37H,1-10,15-16,20H2,(H,33,35)/t30-/m0/s1
InChIKeyCTPDHHPNBJFLIU-PMERELPUSA-N
MW575.06 g/mol
LogP5.92
Rot. Bonds7

About (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 175974265) has the molecular formula C30H37ClFN2O4P and a molecular weight of 575.06 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID175974265
Molecular FormulaC30H37ClFN2O4P
Molecular Weight575.06 g/mol
Exact Mass574.22
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(P(=O)(C3CCCCC3)C3CCCCC3)cc2)C1=O
InChIInChI=1S/C30H37ClFN2O4P/c31-22-17-21(18-23(32)19-22)20-33-28(35)30(37)15-16-34(29(30)36)24-11-13-27(14-12-24)39(38,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h11-14,17-19,25-26,37H,1-10,15-16,20H2,(H,33,35)/t30-/m0/s1
InChIKeyCTPDHHPNBJFLIU-PMERELPUSA-N
XLogP5.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(3,5-difluorophenyl)methyl]-1-(4-dimethylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 170650201
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
CID 170650182
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 118884373
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
CID 118570472
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871
1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130307900
1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 141376897
3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 149364242

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 175974265) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(P(=O)(C3CCCCC3)C3CCCCC3)cc2)C1=O.
What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is CTPDHHPNBJFLIU-PMERELPUSA-N. The full InChI is InChI=1S/C30H37ClFN2O4P/c31-22-17-21(18-23(32)19-22)20-33-28(35)30(37)15-16-34(29(30)36)24-11-13-27(14-12-24)39(38,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h11-14,17-19,25-26,37H,1-10,15-16,20H2,(H,33,35)/t30-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 575.06 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 175974265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).