(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C18H16ClFN2O2 — CID 93330510

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC[C@@H](C(=O)Nc3ccc(F)cc3)C2=O)cc1Cl
InChIInChI=1S/C18H16ClFN2O2/c1-11-2-7-14(10-16(11)19)22-9-8-15(18(22)24)17(23)21-13-5-3-12(20)4-6-13/h2-7,10,15H,8-9H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyNGJUFEHKRCRWOS-HNNXBMFYSA-N
MW346.79 g/mol
LogP3.78
Rot. Bonds3

About (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 93330510) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID93330510
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC[C@@H](C(=O)Nc3ccc(F)cc3)C2=O)cc1Cl
InChIInChI=1S/C18H16ClFN2O2/c1-11-2-7-14(10-16(11)19)22-9-8-15(18(22)24)17(23)21-13-5-3-12(20)4-6-13/h2-7,10,15H,8-9H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyNGJUFEHKRCRWOS-HNNXBMFYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.78
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

1-(4-fluoro-3-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 42863497
1-(4-fluorophenyl)-N-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42853639
N-(4-fluorophenyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46048508
N-(3-fluorophenyl)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46159323
(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94477713
1-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-2-oxopyrrolidine-3-carboxamide
CID 60566893
1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 46048595
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 53070709
(3R)-1-(3-chloro-4-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 92985896
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
1-(4-fluorophenyl)-N-[2-(2-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 50797771
(3R)-1-(4-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 95056114

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 93330510) is (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC[C@@H](C(=O)Nc3ccc(F)cc3)C2=O)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NGJUFEHKRCRWOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-11-2-7-14(10-16(11)19)22-9-8-15(18(22)24)17(23)21-13-5-3-12(20)4-6-13/h2-7,10,15H,8-9H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 346.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93330510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).