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

C27H28F4N6O — CID 58366707

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28F4N6O/c1-15(2)6-8-18-10-20(12-22(25(18)28)27(29,30)31)33-26(38)19-9-7-16(3)24(11-19)37-14-23(34-35-37)21-13-32-36(5)17(21)4/h7,9-15H,6,8H2,1-5H3,(H,33,38)
InChIKeyOXFUNMRIJWYBJH-UHFFFAOYSA-N
MW528.55 g/mol
LogP6.28
Rot. Bonds7

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366707) has the molecular formula C27H28F4N6O and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366707
Molecular FormulaC27H28F4N6O
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28F4N6O/c1-15(2)6-8-18-10-20(12-22(25(18)28)27(29,30)31)33-26(38)19-9-7-16(3)24(11-19)37-14-23(34-35-37)21-13-32-36(5)17(21)4/h7,9-15H,6,8H2,1-5H3,(H,33,38)
InChIKeyOXFUNMRIJWYBJH-UHFFFAOYSA-N
XLogP6.28
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(propan-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 58366570
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366438
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366431
N-[4-(butylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366646
methyl N-[5-[1-[5-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366530
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366385
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70903013
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366898
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366451
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366897

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366707) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCC(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is OXFUNMRIJWYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O/c1-15(2)6-8-18-10-20(12-22(25(18)28)27(29,30)31)33-26(38)19-9-7-16(3)24(11-19)37-14-23(34-35-37)21-13-32-36(5)17(21)4/h7,9-15H,6,8H2,1-5H3,(H,33,38).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 528.55 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).