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

C20H23F3N4O — CID 134799684

IUPACN-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)14-7-5-6-13(12-14)18-26-25-17-11-10-16(27(17)18)19(28)24-15-8-3-1-2-4-9-15/h5-7,12,15-16H,1-4,8-11H2,(H,24,28)
InChIKeyBEGCIVMKVKFFEA-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.29
Rot. Bonds3

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

N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134799684) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134799684
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC NameN-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)14-7-5-6-13(12-14)18-26-25-17-11-10-16(27(17)18)19(28)24-15-8-3-1-2-4-9-15/h5-7,12,15-16H,1-4,8-11H2,(H,24,28)
InChIKeyBEGCIVMKVKFFEA-UHFFFAOYSA-N
XLogP4.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.29
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-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796634
CID 134800351
CID 134800351
[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
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2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 53542611
N-cyclopentyl-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 53549992
3-[5-Methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
CID 71864602
N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740492
morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
CID 134787556
3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134788087
3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134789749
3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134789904

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134799684) is N-cycloheptyl-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-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NC1CCCCCC1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21.
What is the InChIKey of N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is BEGCIVMKVKFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c21-20(22,23)14-7-5-6-13(12-14)18-26-25-17-11-10-16(27(17)18)19(28)24-15-8-3-1-2-4-9-15/h5-7,12,15-16H,1-4,8-11H2,(H,24,28).
What are the key properties of N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134799684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).