N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide

C14H17F3N6O2 — CID 167075325

IUPACN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide
SMILESCC1CC(C#N)N(C(=O)CN(C)C(=O)c2cn(CC(F)(F)F)nn2)C1
InChIInChI=1S/C14H17F3N6O2/c1-9-3-10(4-18)23(5-9)12(24)7-21(2)13(25)11-6-22(20-19-11)8-14(15,16)17/h6,9-10H,3,5,7-8H2,1-2H3
InChIKeyBJJCYHGCLPCTOI-UHFFFAOYSA-N
MW358.32 g/mol
LogP0.67
Rot. Bonds4

About N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide (PubChem CID 167075325) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide
PubChem CID167075325
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide
SMILESCC1CC(C#N)N(C(=O)CN(C)C(=O)c2cn(CC(F)(F)F)nn2)C1
InChIInChI=1S/C14H17F3N6O2/c1-9-3-10(4-18)23(5-9)12(24)7-21(2)13(25)11-6-22(20-19-11)8-14(15,16)17/h6,9-10H,3,5,7-8H2,1-2H3
InChIKeyBJJCYHGCLPCTOI-UHFFFAOYSA-N
XLogP0.67
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-methoxy-N-methylpyridine-2-carboxamide
CID 167075779
6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide
CID 167076013
4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide
CID 167075509
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-6-fluoro-N-methylnaphthalene-2-carboxamide
CID 167075820
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-6-carboxamide
CID 166487922
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-cyclopropyl-N-methyl-1,3,4-oxadiazole-2-carboxamide;2-methylpropane;N-phenylformamide
CID 163373203
(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile
CID 158172774
N-[2-[2-cyano-4-(phenyliminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-6-(trifluoromethyl)-1H-indole-2-carboxamide
CID 167075851
N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane
CID 167446423
N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
CID 167446461
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide (CID 167075325) is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide is CC1CC(C#N)N(C(=O)CN(C)C(=O)c2cn(CC(F)(F)F)nn2)C1.
What is the InChIKey of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
The InChIKey is BJJCYHGCLPCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O2/c1-9-3-10(4-18)23(5-9)12(24)7-21(2)13(25)11-6-22(20-19-11)8-14(15,16)17/h6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide has a molecular weight of 358.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 167075325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).