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

C20H14ClF6N3O2 — CID 155402348

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

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 155402348) has the molecular formula C20H14ClF6N3O2 and a molecular weight of 477.79 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID155402348
Molecular FormulaC20H14ClF6N3O2
Molecular Weight477.79 g/mol
Exact Mass477.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF6N3O2/c1-29(11-4-6-14(21)13(8-11)19(22,23)24)18(32)10-3-5-12(16(31)7-10)15-9-17(20(25,26)27)28-30(15)2/h3-9,31H,1-2H3
InChIKeyHLKLUOWTKKCLNP-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

4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 22285755
N-(2,6-difluorophenyl)-2-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 54596413
2-chloro-N-(2-hydroxy-4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)phenyl)benzamide
CID 67468347
2-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 136355368
N-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-hydroxyphenyl)-3-(trifluoromethyl)benzamide
CID 136387987
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 146433214
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 155402075
3-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 155402269
2-chloro-N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]benzamide
CID 155402276
3-chloro-N-hexyl-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 155402277
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402278

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 155402348) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is CN(C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is HLKLUOWTKKCLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N3O2/c1-29(11-4-6-14(21)13(8-11)19(22,23)24)18(32)10-3-5-12(16(31)7-10)15-9-17(20(25,26)27)28-30(15)2/h3-9,31H,1-2H3.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]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 N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 155402348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).