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

C22H18ClF6N3O2 — CID 155402350

IUPAC3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1ccc(C(F)(F)F)c(Cl)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1
InChIInChI=1S/C22H18ClF6N3O2/c1-3-8-32(20(34)12-4-7-15(16(23)9-12)21(24,25)26)13-5-6-14(18(33)10-13)17-11-19(22(27,28)29)30-31(17)2/h4-7,9-11,33H,3,8H2,1-2H3
InChIKeyUHMMTQPFNVCATE-UHFFFAOYSA-N
MW505.85 g/mol
LogP6.54
Rot. Bonds5

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

3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide (PubChem CID 155402350) has the molecular formula C22H18ClF6N3O2 and a molecular weight of 505.85 g/mol. Its IUPAC name is 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide
PubChem CID155402350
Molecular FormulaC22H18ClF6N3O2
Molecular Weight505.85 g/mol
Exact Mass505.10
IUPAC Name3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1ccc(C(F)(F)F)c(Cl)c1)c1ccc(-c2cc(C(F)(F)F)nn2C)c(O)c1
InChIInChI=1S/C22H18ClF6N3O2/c1-3-8-32(20(34)12-4-7-15(16(23)9-12)21(24,25)26)13-5-6-14(18(33)10-13)17-11-19(22(27,28)29)30-31(17)2/h4-7,9-11,33H,3,8H2,1-2H3
InChIKeyUHMMTQPFNVCATE-UHFFFAOYSA-N
XLogP6.54
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 56.54
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
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-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide (CID 155402350) is 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide is CCCN(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-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide?
The InChIKey is UHMMTQPFNVCATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF6N3O2/c1-3-8-32(20(34)12-4-7-15(16(23)9-12)21(24,25)26)13-5-6-14(18(33)10-13)17-11-19(22(27,28)29)30-31(17)2/h4-7,9-11,33H,3,8H2,1-2H3.
What are the key properties of 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide?
3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide has a molecular weight of 505.85 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-propyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155402350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).