4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C16H13F3N4O2S — CID 57335495

IUPAC4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)11-2-1-3-12(8-11)26(24,25)13-5-7-23(10-13)15-4-6-21-14(9-20)22-15/h1-4,6,8,13H,5,7,10H2/t13-/m0/s1
InChIKeyYNSNKTPCUUPWFB-ZDUSSCGKSA-N
MW382.37 g/mol
LogP2.42
Rot. Bonds3

About 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335495) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335495
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)11-2-1-3-12(8-11)26(24,25)13-5-7-23(10-13)15-4-6-21-14(9-20)22-15/h1-4,6,8,13H,5,7,10H2/t13-/m0/s1
InChIKeyYNSNKTPCUUPWFB-ZDUSSCGKSA-N
XLogP2.42
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335349
4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335494
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335640
5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335916
4-(trifluoromethyl)-6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335917
2-Phenyl-5-(phenylsulfonyl)-4-(1-pyrrolidinyl)pyrimidine
CID 1484763
2-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 57334292
4-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335202
4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335346
5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335348
4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335490

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335495) is 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is YNSNKTPCUUPWFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)11-2-1-3-12(8-11)26(24,25)13-5-7-23(10-13)15-4-6-21-14(9-20)22-15/h1-4,6,8,13H,5,7,10H2/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 382.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).