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

C28H30F3N5O — CID 58366349

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N5O/c1-17(2)6-8-20-10-22(14-23(11-20)28(29,30)31)27(37)13-21-9-7-18(3)26(12-21)36-16-25(33-34-36)24-15-32-35(5)19(24)4/h7,9-12,14-17H,6,8,13H2,1-5H3
InChIKeyMOQUDPVFOBXSBI-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.32
Rot. Bonds8

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

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366349) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366349
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N5O/c1-17(2)6-8-20-10-22(14-23(11-20)28(29,30)31)27(37)13-21-9-7-18(3)26(12-21)36-16-25(33-34-36)24-15-32-35(5)19(24)4/h7,9-12,14-17H,6,8,13H2,1-5H3
InChIKeyMOQUDPVFOBXSBI-UHFFFAOYSA-N
XLogP6.32
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[4-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389232
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389401
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
3-(4-fluorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134154175
N-(5-carbamoyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(1-methyl-1H-pyrazol-3-yl)-N-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118392500
N-(1-acetyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
2-fluoro-N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392870

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366349) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(CCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MOQUDPVFOBXSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-17(2)6-8-20-10-22(14-23(11-20)28(29,30)31)27(37)13-21-9-7-18(3)26(12-21)36-16-25(33-34-36)24-15-32-35(5)19(24)4/h7,9-12,14-17H,6,8,13H2,1-5H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 509.58 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).