(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C25H22ClF3N2O3S — CID 98192803

IUPAC(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22ClF3N2O3S/c26-20-9-11-21(12-10-20)35(33,34)31-15-22(18-7-4-8-19(13-18)25(27,28)29)23(16-31)24(32)30-14-17-5-2-1-3-6-17/h1-13,22-23H,14-16H2,(H,30,32)/t22-,23+/m1/s1
InChIKeyWAQNHXFTHHYPIR-PKTZIBPZSA-N
MW522.98 g/mol
LogP5.08
Rot. Bonds6

About (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 98192803) has the molecular formula C25H22ClF3N2O3S and a molecular weight of 522.98 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID98192803
Molecular FormulaC25H22ClF3N2O3S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC Name(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22ClF3N2O3S/c26-20-9-11-21(12-10-20)35(33,34)31-15-22(18-7-4-8-19(13-18)25(27,28)29)23(16-31)24(32)30-14-17-5-2-1-3-6-17/h1-13,22-23H,14-16H2,(H,30,32)/t22-,23+/m1/s1
InChIKeyWAQNHXFTHHYPIR-PKTZIBPZSA-N
XLogP5.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149402
(3S,4R)-N-benzyl-1-(2,4-dichlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421116
(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
N-benzyl-1-(furan-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825926
N-benzyl-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680322
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148992
4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 98192803) is (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(NCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is WAQNHXFTHHYPIR-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3S/c26-20-9-11-21(12-10-20)35(33,34)31-15-22(18-7-4-8-19(13-18)25(27,28)29)23(16-31)24(32)30-14-17-5-2-1-3-6-17/h1-13,22-23H,14-16H2,(H,30,32)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 522.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-1-(4-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 98192803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).