(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide

C21H22ClFN2O2 — CID 110306001

IUPAC(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide
SMILESCC(Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O2/c1-14(13-15-4-8-17(23)9-5-15)21(27)25-12-2-3-19(25)20(26)24-18-10-6-16(22)7-11-18/h4-11,14,19H,2-3,12-13H2,1H3,(H,24,26)/t14?,19-/m0/s1
InChIKeyVZAOECVRYSNYMZ-PKDNWHCCSA-N
MW388.87 g/mol
LogP4.29
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 110306001) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID110306001
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide
SMILESCC(Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O2/c1-14(13-15-4-8-17(23)9-5-15)21(27)25-12-2-3-19(25)20(26)24-18-10-6-16(22)7-11-18/h4-11,14,19H,2-3,12-13H2,1H3,(H,24,26)/t14?,19-/m0/s1
InChIKeyVZAOECVRYSNYMZ-PKDNWHCCSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
(2S)-N-(4-chlorophenyl)-1-(2-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 110354039
N-(4-chlorophenyl)-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 46748924
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201
(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide
CID 899037
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91547840
1-[(2R)-2-(ethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 161436502
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649
[(1R)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 59540343
(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide
CID 59540099

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide (CID 110306001) is (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide is CC(Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VZAOECVRYSNYMZ-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-14(13-15-4-8-17(23)9-5-15)21(27)25-12-2-3-19(25)20(26)24-18-10-6-16(22)7-11-18/h4-11,14,19H,2-3,12-13H2,1H3,(H,24,26)/t14?,19-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 388.87 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-1-[3-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110306001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).