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

C30H35F3N6O2 — CID 58366309

IUPACN-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O2/c1-18-10-11-21(14-26(18)39-17-25(36-37-39)23-16-34-38(6)19(23)2)28(40)35-22-13-20(9-8-12-29(3,4)5)27(41-7)24(15-22)30(31,32)33/h10-11,13-17H,8-9,12H2,1-7H3,(H,35,40)
InChIKeyJJHJUJZEEUYECN-UHFFFAOYSA-N
MW568.64 g/mol
LogP6.93
Rot. Bonds8

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

N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366309) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366309
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
IUPAC NameN-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O2/c1-18-10-11-21(14-26(18)39-17-25(36-37-39)23-16-34-38(6)19(23)2)28(40)35-22-13-20(9-8-12-29(3,4)5)27(41-7)24(15-22)30(31,32)33/h10-11,13-17H,8-9,12H2,1-7H3,(H,35,40)
InChIKeyJJHJUJZEEUYECN-UHFFFAOYSA-N
XLogP6.93
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11719524
N-{4-[2-(3,3-Difluoropyrrolidin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)-benzamide
CID 46833072
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 24791125
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
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US11613527, Example 33
CID 162779164
2-hydroxy-5-[4-(2-methoxyphenyl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
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3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135515
2-fluoro-N-(4-methoxyphenyl)-4-(2-methylpyrazol-3-yl)benzamide
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1-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366309) is N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCCC(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is JJHJUJZEEUYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-18-10-11-21(14-26(18)39-17-25(36-37-39)23-16-34-38(6)19(23)2)28(40)35-22-13-20(9-8-12-29(3,4)5)27(41-7)24(15-22)30(31,32)33/h10-11,13-17H,8-9,12H2,1-7H3,(H,35,40).
What are the key properties of N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 568.64 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).