(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C20H21F3N2O3S — CID 124858805

IUPAC(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-29(27,28)16-9-5-8-15(10-16)24-19(26)17-12-25(13-18(17)20(21,22)23)11-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyRTVQJXWUCJZCCC-ZWKOTPCHSA-N
MW426.46 g/mol
LogP3.34
Rot. Bonds5

About (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 124858805) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID124858805
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-29(27,28)16-9-5-8-15(10-16)24-19(26)17-12-25(13-18(17)20(21,22)23)11-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyRTVQJXWUCJZCCC-ZWKOTPCHSA-N
XLogP3.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4884161
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 24906194
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1209552
N-{3-[(difluoromethyl)sulfonyl]phenyl}-4-(1-pyrrolidinylsulfonyl)benzamide
CID 1258682
1-[(4-fluorophenyl)sulfonyl]-N-[3-(methylthio)phenyl]-3-piperidinecarboxamide
CID 2983047
1-benzyl-N-(2-chloro-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2997690
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 3501060
2-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 16551965
1-benzyl-N-[4-(difluoromethylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 24819833
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24978736
5-keto-1-[3-(methylthio)phenyl]-N-(3-pyrrolidinosulfonylphenyl)pyrrolidine-3-carboxamide
CID 24980986
1-benzyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18079666

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 124858805) is (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is RTVQJXWUCJZCCC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-29(27,28)16-9-5-8-15(10-16)24-19(26)17-12-25(13-18(17)20(21,22)23)11-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,24,26)/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124858805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).