(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide

C22H22FN3OS — CID 134805421

IUPAC(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)Nc3ccccc3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C22H22FN3OS/c1-15-24-20(14-28-15)13-26-12-17(22(27)25-19-5-3-2-4-6-19)11-21(26)16-7-9-18(23)10-8-16/h2-10,14,17,21H,11-13H2,1H3,(H,25,27)/t17-,21-/m1/s1
InChIKeyUYEKBHGSGHMQCW-DYESRHJHSA-N
MW395.50 g/mol
LogP4.79
Rot. Bonds5

About (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide

(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 134805421) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID134805421
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)Nc3ccccc3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C22H22FN3OS/c1-15-24-20(14-28-15)13-26-12-17(22(27)25-19-5-3-2-4-6-19)11-21(26)16-7-9-18(23)10-8-16/h2-10,14,17,21H,11-13H2,1H3,(H,25,27)/t17-,21-/m1/s1
InChIKeyUYEKBHGSGHMQCW-DYESRHJHSA-N
XLogP4.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(3-fluoro-N-[2-(1,3-thiazol-4-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 68056459
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CID 154636967
N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
CID 2569039
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate
CID 8894361
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24979766
trans-(1S,2S)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-pyrrolidin-3-ylcyclopropane-1-carboxamide
CID 44409883
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118727643
4-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazole-2-carboxamide
CID 145966135
(2S)-N-(4-fluorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168297643
(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138388
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139620
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139712

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide (CID 134805421) is (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide is Cc1nc(CN2C[C@H](C(=O)Nc3ccccc3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is UYEKBHGSGHMQCW-DYESRHJHSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-15-24-20(14-28-15)13-26-12-17(22(27)25-19-5-3-2-4-6-19)11-21(26)16-7-9-18(23)10-8-16/h2-10,14,17,21H,11-13H2,1H3,(H,25,27)/t17-,21-/m1/s1.
What are the key properties of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide?
(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 134805421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).