N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide

C22H23F3N4O2 — CID 53364517

IUPACN-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
SMILESCC(C)CN(CCc1ccccc1)C(=O)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C22H23F3N4O2/c1-16(2)14-28(13-12-17-6-4-3-5-7-17)21(30)29-15-20(26-27-29)18-8-10-19(11-9-18)31-22(23,24)25/h3-11,15-16H,12-14H2,1-2H3
InChIKeyCBKQQPUHUITAEJ-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.01
Rot. Bonds7

About N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide

N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide (PubChem CID 53364517) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
PubChem CID53364517
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC NameN-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
SMILESCC(C)CN(CCc1ccccc1)C(=O)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C22H23F3N4O2/c1-16(2)14-28(13-12-17-6-4-3-5-7-17)21(30)29-15-20(26-27-29)18-8-10-19(11-9-18)31-22(23,24)25/h3-11,15-16H,12-14H2,1-2H3
InChIKeyCBKQQPUHUITAEJ-UHFFFAOYSA-N
XLogP5.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate
CID 72712446
N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
CID 99773041
[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
CID 137351499
N-methyl-N-(2-phenylethyl)-4-(trifluoromethoxy)aniline
CID 91523939
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
CID 92768024
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide (CID 53364517) is N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide is CC(C)CN(CCc1ccccc1)C(=O)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
The InChIKey is CBKQQPUHUITAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-16(2)14-28(13-12-17-6-4-3-5-7-17)21(30)29-15-20(26-27-29)18-8-10-19(11-9-18)31-22(23,24)25/h3-11,15-16H,12-14H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide is sourced from PubChem (CID 53364517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).