2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone

C29H29F3N4O2 — CID 58366534

IUPAC2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H29F3N4O2/c1-18(2)5-7-20-9-22(13-24(10-20)29(30,31)32)28(37)12-21-8-6-19(3)27(11-21)36-17-26(34-35-36)23-14-25(38-4)16-33-15-23/h6,8-11,13-18H,5,7,12H2,1-4H3
InChIKeyWXQVUIXNWCMEDB-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.68
Rot. Bonds9

About 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366534) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366534
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H29F3N4O2/c1-18(2)5-7-20-9-22(13-24(10-20)29(30,31)32)28(37)12-21-8-6-19(3)27(11-21)36-17-26(34-35-36)23-14-25(38-4)16-33-15-23/h6,8-11,13-18H,5,7,12H2,1-4H3
InChIKeyWXQVUIXNWCMEDB-UHFFFAOYSA-N
XLogP6.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-methoxy-2-phenyl-3-pyridinyl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 172450282
4-[1-[6-(5-Methoxy-3-pyridinyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172454427
3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide
CID 11547354
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
3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170395
3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25171631
N-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172261
N-[3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
CID 25172468
5-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 45255310
3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-morpholin-4-ylbenzamide
CID 57678876

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366534) is 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone is COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WXQVUIXNWCMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-18(2)5-7-20-9-22(13-24(10-20)29(30,31)32)28(37)12-21-8-6-19(3)27(11-21)36-17-26(34-35-36)23-14-25(38-4)16-33-15-23/h6,8-11,13-18H,5,7,12H2,1-4H3.
What are the key properties of 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 522.57 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).