(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H19FN2O2S — CID 37017595

IUPAC(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccc1F
InChIInChI=1S/C18H19FN2O2S/c1-12-10-13(6-7-14(12)19)11-20-17(22)15-4-2-8-21(15)18(23)16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyJBCFIUFNINCJII-HNNXBMFYSA-N
MW346.43 g/mol
LogP3.12
Rot. Bonds4

About (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 37017595) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID37017595
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccc1F
InChIInChI=1S/C18H19FN2O2S/c1-12-10-13(6-7-14(12)19)11-20-17(22)15-4-2-8-21(15)18(23)16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyJBCFIUFNINCJII-HNNXBMFYSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 40953123
(2S)-N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24517851
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 25347508
N-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406464
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955
N-[(2,4-dichlorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17431239
(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55938910
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47066876
N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134002117
N-[2-(4-fluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86919860

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 37017595) is (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccc1F.
What is the InChIKey of (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JBCFIUFNINCJII-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-12-10-13(6-7-14(12)19)11-20-17(22)15-4-2-8-21(15)18(23)16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 37017595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).