(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C20H21F3N2O4S — CID 30127874

IUPAC(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21F3N2O4S/c1-13-8-9-16(29-2)12-18(13)30(27,28)25-10-4-7-17(25)19(26)24-15-6-3-5-14(11-15)20(21,22)23/h3,5-6,8-9,11-12,17H,4,7,10H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyHFXRJTLBVZQDPD-QGZVFWFLSA-N
MW442.46 g/mol
LogP3.81
Rot. Bonds5

About (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 30127874) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID30127874
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21F3N2O4S/c1-13-8-9-16(29-2)12-18(13)30(27,28)25-10-4-7-17(25)19(26)24-15-6-3-5-14(11-15)20(21,22)23/h3,5-6,8-9,11-12,17H,4,7,10H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyHFXRJTLBVZQDPD-QGZVFWFLSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
(2R)-1-(2-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487050
dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43888424
1-(4-ethoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 16644597
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 30127788
(2R)-1-(4-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487039
methyl 1-methyl-4-[(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063573
(2S)-N-(9-ethylcarbazol-3-yl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30128173
butyl 4-[[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128167

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 30127874) is (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HFXRJTLBVZQDPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-13-8-9-16(29-2)12-18(13)30(27,28)25-10-4-7-17(25)19(26)24-15-6-3-5-14(11-15)20(21,22)23/h3,5-6,8-9,11-12,17H,4,7,10H2,1-2H3,(H,24,26)/t17-/m1/s1.
What are the key properties of (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 30127874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).