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

C27H28ClF3N6O — CID 58366391

IUPACN-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28ClF3N6O/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)
InChIKeyZNKWECFGKKIBJV-UHFFFAOYSA-N
MW545.01 g/mol
LogP6.80
Rot. Bonds7

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

N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366391) has the molecular formula C27H28ClF3N6O and a molecular weight of 545.01 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366391
Molecular FormulaC27H28ClF3N6O
Molecular Weight545.01 g/mol
Exact Mass544.20
IUPAC NameN-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28ClF3N6O/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)
InChIKeyZNKWECFGKKIBJV-UHFFFAOYSA-N
XLogP6.80
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366391) is N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCC(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is ZNKWECFGKKIBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O/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 N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 545.01 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).