N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C17H19F3N4O — CID 134795952

IUPACN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)CNC(=O)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C17H19F3N4O/c1-10(2)9-21-16(25)13-6-7-14-22-23-15(24(13)14)11-4-3-5-12(8-11)17(18,19)20/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,21,25)
InChIKeyBIRAZCJCKHGWRF-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.22
Rot. Bonds4

About N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134795952) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134795952
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC NameN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)CNC(=O)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C17H19F3N4O/c1-10(2)9-21-16(25)13-6-7-14-22-23-15(24(13)14)11-4-3-5-12(8-11)17(18,19)20/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,21,25)
InChIKeyBIRAZCJCKHGWRF-UHFFFAOYSA-N
XLogP3.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Butanamide, 4,4,4-trifluoro-N-[(1S)-3-[3-[3-methyl-5-isopropyl-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-
CID 473702
N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
CID 46880774
US11607396, Example 86
CID 134563842
US11071721, Example 91
CID 134563980
US11071721, Example 85
CID 134563982
(2S,4R)-4-fluoro-1-[2-(4-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167188100
N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796634
N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134799684
CID 134800351
CID 134800351
(S)-1-Methyl-pyrrolidine-2-carboxylic acid {1-[1-benzyl-5-(4-fluoro-phenyl)-1H-[1,2,4]-triazol-3-ylcarbamoyl]-1-methyl-ethyl}-amide
CID 57513780
N-(2-methylbutan-2-yl)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 51108574
[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 53192468

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134795952) is N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(C)CNC(=O)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21.
What is the InChIKey of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is BIRAZCJCKHGWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-10(2)9-21-16(25)13-6-7-14-22-23-15(24(13)14)11-4-3-5-12(8-11)17(18,19)20/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,21,25).
What are the key properties of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 352.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134795952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).