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

C26H17Cl2F6N3O2 — CID 155402269

IUPAC3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(-c2ccc(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C26H17Cl2F6N3O2/c1-36-23(26(32,33)34)12-21(35-36)18-8-7-17(11-22(18)38)37(13-14-2-5-16(27)6-3-14)24(39)15-4-9-19(20(28)10-15)25(29,30)31/h2-12,38H,13H2,1H3
InChIKeyGVZMOPVWTVMQQC-UHFFFAOYSA-N
MW588.34 g/mol
LogP7.98
Rot. Bonds5

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

3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 155402269) has the molecular formula C26H17Cl2F6N3O2 and a molecular weight of 588.34 g/mol. Its IUPAC name is 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID155402269
Molecular FormulaC26H17Cl2F6N3O2
Molecular Weight588.34 g/mol
Exact Mass587.06
IUPAC Name3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(-c2ccc(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C26H17Cl2F6N3O2/c1-36-23(26(32,33)34)12-21(35-36)18-8-7-17(11-22(18)38)37(13-14-2-5-16(27)6-3-14)24(39)15-4-9-19(20(28)10-15)25(29,30)31/h2-12,38H,13H2,1H3
InChIKeyGVZMOPVWTVMQQC-UHFFFAOYSA-N
XLogP7.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.34
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide
CID 59632553
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-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
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055987
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055989

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 155402269) is 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is Cn1nc(-c2ccc(N(Cc3ccc(Cl)cc3)C(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2O)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GVZMOPVWTVMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F6N3O2/c1-36-23(26(32,33)34)12-21(35-36)18-8-7-17(11-22(18)38)37(13-14-2-5-16(27)6-3-14)24(39)15-4-9-19(20(28)10-15)25(29,30)31/h2-12,38H,13H2,1H3.
What are the key properties of 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 588.34 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155402269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).