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

C16H13F3N4O2S — CID 67496241

IUPAC4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)12-3-1-2-4-13(12)26(24,25)11-6-8-23(10-11)15-5-7-21-14(9-20)22-15/h1-5,7,11H,6,8,10H2
InChIKeyRTJNJOLYGSHBKN-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.42
Rot. Bonds3

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

4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 67496241) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID67496241
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)12-3-1-2-4-13(12)26(24,25)11-6-8-23(10-11)15-5-7-21-14(9-20)22-15/h1-5,7,11H,6,8,10H2
InChIKeyRTJNJOLYGSHBKN-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 67496241) is 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is RTJNJOLYGSHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)12-3-1-2-4-13(12)26(24,25)11-6-8-23(10-11)15-5-7-21-14(9-20)22-15/h1-5,7,11H,6,8,10H2.
What are the key properties of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[3-[2-(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-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 67496241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).