N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C16H16F3N3O3S — CID 140614976

IUPACN-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2)CC1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)10-2-1-3-11(6-10)26(24,25)12-7-13(21-8-12)14(23)22-15(9-20)4-5-15/h1-3,6,12-13,21H,4-5,7-8H2,(H,22,23)
InChIKeyBOGSMWYHKCMFCC-UHFFFAOYSA-N
MW387.38 g/mol
LogP1.38
Rot. Bonds4

About N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 140614976) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID140614976
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC NameN-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2)CC1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)10-2-1-3-11(6-10)26(24,25)12-7-13(21-8-12)14(23)22-15(9-20)4-5-15/h1-3,6,12-13,21H,4-5,7-8H2,(H,22,23)
InChIKeyBOGSMWYHKCMFCC-UHFFFAOYSA-N
XLogP1.38
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 91562933
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CID 59543809
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66771348
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 142725121
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4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide
CID 123231397
(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 86692780
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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 140614976) is N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)C2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BOGSMWYHKCMFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)10-2-1-3-11(6-10)26(24,25)12-7-13(21-8-12)14(23)22-15(9-20)4-5-15/h1-3,6,12-13,21H,4-5,7-8H2,(H,22,23).
What are the key properties of N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140614976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).