(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide

C18H16ClFN2O2 — CID 94490782

IUPAC(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H16ClFN2O2/c19-13-4-6-15(7-5-13)22-9-8-16(18(22)24)17(23)21-11-12-2-1-3-14(20)10-12/h1-7,10,16H,8-9,11H2,(H,21,23)/t16-/m0/s1
InChIKeyCLEYXCRTQXOVHQ-INIZCTEOSA-N
MW346.79 g/mol
LogP3.15
Rot. Bonds4

About (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 94490782) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID94490782
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H16ClFN2O2/c19-13-4-6-15(7-5-13)22-9-8-16(18(22)24)17(23)21-11-12-2-1-3-14(20)10-12/h1-7,10,16H,8-9,11H2,(H,21,23)/t16-/m0/s1
InChIKeyCLEYXCRTQXOVHQ-INIZCTEOSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079978
(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
1-(3-chloro-4-fluorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159426
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048883
1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797712
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797741
(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94079963
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
(3R)-1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93059075
1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46048881

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 94490782) is (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cccc(F)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is CLEYXCRTQXOVHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c19-13-4-6-15(7-5-13)22-9-8-16(18(22)24)17(23)21-11-12-2-1-3-14(20)10-12/h1-7,10,16H,8-9,11H2,(H,21,23)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 346.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94490782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).