N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C30H33F3N6O2 — CID 58366480

IUPACN-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C30H33F3N6O2/c1-18-9-11-22(14-27(18)39-17-26(36-37-39)24-16-34-38(3)19(24)2)29(40)35-25-15-23(30(31,32)33)13-21(28(25)41-4)12-10-20-7-5-6-8-20/h9,11,13-17,20H,5-8,10,12H2,1-4H3,(H,35,40)
InChIKeyQURVARZSXFGVOK-UHFFFAOYSA-N
MW566.63 g/mol
LogP6.69
Rot. Bonds8

About N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366480) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366480
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC NameN-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C30H33F3N6O2/c1-18-9-11-22(14-27(18)39-17-26(36-37-39)24-16-34-38(3)19(24)2)29(40)35-25-15-23(30(31,32)33)13-21(28(25)41-4)12-10-20-7-5-6-8-20/h9,11,13-17,20H,5-8,10,12H2,1-4H3,(H,35,40)
InChIKeyQURVARZSXFGVOK-UHFFFAOYSA-N
XLogP6.69
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135515
N-(2-methoxy-6-methylphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
CID 117074549
N-(2,2-dimethylpropyl)-1-[5-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxamide
CID 11656072
3-[4-(5-Ethyl-1-phenyl-1H-pyrazol-4-yl)-imidazol-1-yl]-N-(2-methoxy-5-trifluoromethyl-phenyl)-4-methyl-benzamide
CID 21097092
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097115
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
CID 21097187
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(1-pyridin-3-yltriazol-4-yl)benzamide
CID 25113649
N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25169560
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
CID 25169563
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 25169764
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169765
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169766

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366480) is N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCC2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is QURVARZSXFGVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-18-9-11-22(14-27(18)39-17-26(36-37-39)24-16-34-38(3)19(24)2)29(40)35-25-15-23(30(31,32)33)13-21(28(25)41-4)12-10-20-7-5-6-8-20/h9,11,13-17,20H,5-8,10,12H2,1-4H3,(H,35,40).
What are the key properties of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 566.63 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).