3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide

C25H24ClF6N3O2 — CID 155402277

IUPAC3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCCCCCCN(C(=O)c1ccc(C(F)(F)F)c(Cl)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1
InChIInChI=1S/C25H24ClF6N3O2/c1-3-4-5-6-11-35(23(37)15-7-10-18(19(26)12-15)24(27,28)29)16-8-9-17(21(36)13-16)20-14-22(25(30,31)32)33-34(20)2/h7-10,12-14,36H,3-6,11H2,1-2H3
InChIKeyGNJZWXXTMHPJMR-UHFFFAOYSA-N
MW547.93 g/mol
LogP7.71
Rot. Bonds8

About 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide

3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 155402277) has the molecular formula C25H24ClF6N3O2 and a molecular weight of 547.93 g/mol. Its IUPAC name is 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID155402277
Molecular FormulaC25H24ClF6N3O2
Molecular Weight547.93 g/mol
Exact Mass547.15
IUPAC Name3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCCCCCCN(C(=O)c1ccc(C(F)(F)F)c(Cl)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1
InChIInChI=1S/C25H24ClF6N3O2/c1-3-4-5-6-11-35(23(37)15-7-10-18(19(26)12-15)24(27,28)29)16-8-9-17(21(36)13-16)20-14-22(25(30,31)32)33-34(20)2/h7-10,12-14,36H,3-6,11H2,1-2H3
InChIKeyGNJZWXXTMHPJMR-UHFFFAOYSA-N
XLogP7.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.93
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 155402404
3-Chloro-4-(1-(4-fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)-N,N-dimethylbenzamide
CID 163234067
4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 22285755
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(3-hydroxy-2-methylphenyl)benzamide
CID 59631888
N-(2-chloro-3-hydroxy-4-methylphenyl)-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631972
2-chloro-N-[3-methoxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 68210879
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(3-hydroxy-4-methylphenyl)benzamide
CID 68656041
2-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 136355368
4-[3-Hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]anilino]benzamide
CID 137183386
2-chloro-N-[3-methoxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide;ethane
CID 144275247
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 146433214
N-[(2-chlorophenyl)methyl]-5-cyclopentyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
CID 154055974

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 155402277) is 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide is CCCCCCN(C(=O)c1ccc(C(F)(F)F)c(Cl)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1.
What is the InChIKey of 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GNJZWXXTMHPJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N3O2/c1-3-4-5-6-11-35(23(37)15-7-10-18(19(26)12-15)24(27,28)29)16-8-9-17(21(36)13-16)20-14-22(25(30,31)32)33-34(20)2/h7-10,12-14,36H,3-6,11H2,1-2H3.
What are the key properties of 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 547.93 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hexyl-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155402277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).