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

C29H31F3N6O2 — CID 58366492

IUPACN-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H31F3N6O2/c1-17-8-10-21(13-26(17)38-16-25(35-36-38)23-15-33-37(3)18(23)2)28(39)34-24-14-22(29(30,31)32)12-20(27(24)40-4)11-9-19-6-5-7-19/h8,10,12-16,19H,5-7,9,11H2,1-4H3,(H,34,39)
InChIKeyXNGQFQUAVNBXNB-UHFFFAOYSA-N
MW552.60 g/mol
LogP6.30
Rot. Bonds8

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

N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366492) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366492
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC NameN-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H31F3N6O2/c1-17-8-10-21(13-26(17)38-16-25(35-36-38)23-15-33-37(3)18(23)2)28(39)34-24-14-22(29(30,31)32)12-20(27(24)40-4)11-9-19-6-5-7-19/h8,10,12-16,19H,5-7,9,11H2,1-4H3,(H,34,39)
InChIKeyXNGQFQUAVNBXNB-UHFFFAOYSA-N
XLogP6.30
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.30
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-(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
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-[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
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
CID 25169563

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366492) is N-[3-(2-cyclobutylethyl)-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-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCC2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is XNGQFQUAVNBXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-17-8-10-21(13-26(17)38-16-25(35-36-38)23-15-33-37(3)18(23)2)28(39)34-24-14-22(29(30,31)32)12-20(27(24)40-4)11-9-19-6-5-7-19/h8,10,12-16,19H,5-7,9,11H2,1-4H3,(H,34,39).
What are the key properties of N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 552.60 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclobutylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).