3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C31H33F3N6O3 — CID 58366357

IUPAC3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CCC(C)(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1
InChIInChI=1S/C31H33F3N6O3/c1-18-7-8-21(14-26(18)40-17-25(38-39-40)22-9-10-27(35-16-22)36-19(2)41)29(42)37-24-15-23(31(32,33)34)13-20(28(24)43-6)11-12-30(3,4)5/h7-10,13-17H,11-12H2,1-6H3,(H,37,42)(H,35,36,41)
InChIKeyJBNBQSBTZOHHEX-UHFFFAOYSA-N
MW594.64 g/mol
LogP6.85
Rot. Bonds8

About 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366357) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366357
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CCC(C)(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1
InChIInChI=1S/C31H33F3N6O3/c1-18-7-8-21(14-26(18)40-17-25(38-39-40)22-9-10-27(35-16-22)36-19(2)41)29(42)37-24-15-23(31(32,33)34)13-20(28(24)43-6)11-12-30(3,4)5/h7-10,13-17H,11-12H2,1-6H3,(H,37,42)(H,35,36,41)
InChIKeyJBNBQSBTZOHHEX-UHFFFAOYSA-N
XLogP6.85
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Pyridinyl pyrimidine 40
CID 11655925
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366357) is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CCC(C)(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3ccc(NC(C)=O)nc3)nn2)c1.
What is the InChIKey of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is JBNBQSBTZOHHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-18-7-8-21(14-26(18)40-17-25(38-39-40)22-9-10-27(35-16-22)36-19(2)41)29(42)37-24-15-23(31(32,33)34)13-20(28(24)43-6)11-12-30(3,4)5/h7-10,13-17H,11-12H2,1-6H3,(H,37,42)(H,35,36,41).
What are the key properties of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 594.64 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).