3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide

C28H28F3N5O2 — CID 58366361

IUPAC3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C28H28F3N5O2/c1-17(2)5-7-19-9-22(28(29,30)31)13-23(10-19)33-27(37)20-8-6-18(3)26(12-20)36-16-25(34-35-36)21-11-24(38-4)15-32-14-21/h6,8-17H,5,7H2,1-4H3,(H,33,37)
InChIKeyLTUCEVGXEJETOF-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.51
Rot. Bonds8

About 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366361) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366361
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C28H28F3N5O2/c1-17(2)5-7-19-9-22(28(29,30)31)13-23(10-19)33-27(37)20-8-6-18(3)26(12-20)36-16-25(34-35-36)21-11-24(38-4)15-32-14-21/h6,8-17H,5,7H2,1-4H3,(H,33,37)
InChIKeyLTUCEVGXEJETOF-UHFFFAOYSA-N
XLogP6.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 70692760
N-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 70696850
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937643
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[2-(3-methoxy-2-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 137653707
N-[2-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 145964790
N-[2-[2-(6-methoxy-3-pyridinyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 145974263
3-[(5-methoxy-3-pyridinyl)methylamino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155532620
N-[2,4-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 156020817
[3-[(6-Fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71036860
N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 138753048

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366361) is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LTUCEVGXEJETOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-17(2)5-7-19-9-22(28(29,30)31)13-23(10-19)33-27(37)20-8-6-18(3)26(12-20)36-16-25(34-35-36)21-11-24(38-4)15-32-14-21/h6,8-17H,5,7H2,1-4H3,(H,33,37).
What are the key properties of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 523.56 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).