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

C31H32F3N5O3 — CID 58366333

IUPACN-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC5CCCC5)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C31H32F3N5O3/c1-19-8-10-22(14-28(19)39-18-27(37-38-39)23-13-25(41-2)17-35-16-23)30(40)36-26-15-24(31(32,33)34)12-21(29(26)42-3)11-9-20-6-4-5-7-20/h8,10,12-18,20H,4-7,9,11H2,1-3H3,(H,36,40)
InChIKeyXOKZXVMRKXVCLQ-UHFFFAOYSA-N
MW579.62 g/mol
LogP7.05
Rot. Bonds9

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

N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366333) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366333
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC NameN-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC5CCCC5)c4OC)ccc3C)nn2)c1
InChIInChI=1S/C31H32F3N5O3/c1-19-8-10-22(14-28(19)39-18-27(37-38-39)23-13-25(41-2)17-35-16-23)30(40)36-26-15-24(31(32,33)34)12-21(29(26)42-3)11-9-20-6-4-5-7-20/h8,10,12-18,20H,4-7,9,11H2,1-3H3,(H,36,40)
InChIKeyXOKZXVMRKXVCLQ-UHFFFAOYSA-N
XLogP7.05
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
N-(5-methoxy-2-phenyl-3-pyridinyl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 172450282
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide
CID 134328771
1-(2-methoxyphenyl)-5-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 71793932
3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide
CID 11547354
N-(5-tert-Butyl-3-methanesulfonylamino-2-methoxy-phenyl)-3-fluoro-4-methyl-5-(4-pyridin-3-yl-[1,2,3]triazol-1-yl)-benzamide
CID 21097182
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)pyridin-3-yl]triazol-1-yl]benzamide
CID 21097215
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
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 25169764
4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]benzamide
CID 25169983
4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]benzamide
CID 25169984

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366333) is N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC5CCCC5)c4OC)ccc3C)nn2)c1.
What is the InChIKey of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is XOKZXVMRKXVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-19-8-10-22(14-28(19)39-18-27(37-38-39)23-13-25(41-2)17-35-16-23)30(40)36-26-15-24(31(32,33)34)12-21(29(26)42-3)11-9-20-6-4-5-7-20/h8,10,12-18,20H,4-7,9,11H2,1-3H3,(H,36,40).
What are the key properties of N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 579.62 g/mol, XLogP of 7.05, 9 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-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).