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

C20H14ClF6N3O2 — CID 155402075

IUPAC4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1
InChIInChI=1S/C20H14ClF6N3O2/c1-29(18(32)10-3-6-14(21)13(7-10)19(22,23)24)11-4-5-12(16(31)8-11)15-9-17(20(25,26)27)28-30(15)2/h3-9,31H,1-2H3
InChIKeyRQELYVMIVDGYLQ-UHFFFAOYSA-N
MW477.79 g/mol
LogP5.76
Rot. Bonds3

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

4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 155402075) has the molecular formula C20H14ClF6N3O2 and a molecular weight of 477.79 g/mol. Its IUPAC name is 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID155402075
Molecular FormulaC20H14ClF6N3O2
Molecular Weight477.79 g/mol
Exact Mass477.07
IUPAC Name4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1
InChIInChI=1S/C20H14ClF6N3O2/c1-29(18(32)10-3-6-14(21)13(7-10)19(22,23)24)11-4-5-12(16(31)8-11)15-9-17(20(25,26)27)28-30(15)2/h3-9,31H,1-2H3
InChIKeyRQELYVMIVDGYLQ-UHFFFAOYSA-N
XLogP5.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 55.76
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
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
N-[4-[5-cyclopropyl-1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]-3-hydroxyphenyl]-3-(trifluoromethyl)benzamide
CID 140020238
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
3-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloro-2-hydroxybenzamide
CID 152072735
N-[(2-chlorophenyl)methyl]-5-cyclopentyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
CID 154055974
N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
CID 154056061
N-[(2-chlorophenyl)methyl]-5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
CID 154056069

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide (CID 155402075) is 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1.
What is the InChIKey of 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is RQELYVMIVDGYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N3O2/c1-29(18(32)10-3-6-14(21)13(7-10)19(22,23)24)11-4-5-12(16(31)8-11)15-9-17(20(25,26)27)28-30(15)2/h3-9,31H,1-2H3.
What are the key properties of 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 477.79 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155402075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).