(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C21H20FN3OS — CID 134805383

IUPAC(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C1
InChIInChI=1S/C21H20FN3OS/c22-18-8-6-16(7-9-18)19-12-17(20(26)24-21-23-10-11-27-21)14-25(19)13-15-4-2-1-3-5-15/h1-11,17,19H,12-14H2,(H,23,24,26)/t17-,19+/m1/s1
InChIKeyGRUIHWJUJQOLLR-MJGOQNOKSA-N
MW381.48 g/mol
LogP4.48
Rot. Bonds5

About (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 134805383) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID134805383
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C1
InChIInChI=1S/C21H20FN3OS/c22-18-8-6-16(7-9-18)19-12-17(20(26)24-21-23-10-11-27-21)14-25(19)13-15-4-2-1-3-5-15/h1-11,17,19H,12-14H2,(H,23,24,26)/t17-,19+/m1/s1
InChIKeyGRUIHWJUJQOLLR-MJGOQNOKSA-N
XLogP4.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 134809682
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
1-benzyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 60548570
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 47019585
1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide
CID 42870440
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35961712
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 4822373
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 53077842
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55843282
(3R)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-phenylpiperidine-3-carboxamide
CID 25490937
2,3-diphenyl-N-(1,3-thiazol-2-yl)-3,4-dihydropyrazole-5-carboxamide
CID 42888150
2-(1-benzyl-2,5-dioxoimidazolidin-4-yl)-N-(1,3-thiazol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 134805383) is (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nccs1)[C@@H]1C[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is GRUIHWJUJQOLLR-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-18-8-6-16(7-9-18)19-12-17(20(26)24-21-23-10-11-27-21)14-25(19)13-15-4-2-1-3-5-15/h1-11,17,19H,12-14H2,(H,23,24,26)/t17-,19+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134805383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).