(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

C24H27FN4OS — CID 126463164

IUPAC(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCCn2ccnc2)cc1
InChIInChI=1S/C24H27FN4OS/c1-18-2-4-19(5-3-18)15-29-16-22(31-21-8-6-20(25)7-9-21)14-23(29)24(30)27-11-13-28-12-10-26-17-28/h2-10,12,17,22-23H,11,13-16H2,1H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyFIAAYNGZRZUYOV-PKTZIBPZSA-N
MW438.57 g/mol
LogP3.88
Rot. Bonds8

About (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 126463164) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID126463164
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC Name(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCCn2ccnc2)cc1
InChIInChI=1S/C24H27FN4OS/c1-18-2-4-19(5-3-18)15-29-16-22(31-21-8-6-20(25)7-9-21)14-23(29)24(30)27-11-13-28-12-10-26-17-28/h2-10,12,17,22-23H,11,13-16H2,1H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyFIAAYNGZRZUYOV-PKTZIBPZSA-N
XLogP3.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide
CID 118758105
(3R,5S)-3-N-(2-imidazol-1-ylethyl)-5-N-(4-methylphenyl)piperidine-3,5-dicarboxamide
CID 72916190
(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 94021870
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 46956887
N-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925980
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17310605
6-fluoro-N-(2-imidazol-1-ylethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 70711274
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42165327
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-4-imidazol-1-ylbutan-1-one
CID 95549518
1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
CID 119071193
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 126463164) is (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCCn2ccnc2)cc1.
What is the InChIKey of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FIAAYNGZRZUYOV-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-18-2-4-19(5-3-18)15-29-16-22(31-21-8-6-20(25)7-9-21)14-23(29)24(30)27-11-13-28-12-10-26-17-28/h2-10,12,17,22-23H,11,13-16H2,1H3,(H,27,30)/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126463164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).