N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide

C30H21ClF3N3O2 — CID 59631837

IUPACN-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N(Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H21ClF3N3O2/c31-25-8-4-5-9-26(25)37-27(18-28(35-37)30(32,33)34)21-10-12-22(13-11-21)29(39)36(19-20-6-2-1-3-7-20)23-14-16-24(38)17-15-23/h1-18,38H,19H2
InChIKeyBIAROCPKCQNLNH-UHFFFAOYSA-N
MW547.96 g/mol
LogP7.76
Rot. Bonds6

About N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide

N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide (PubChem CID 59631837) has the molecular formula C30H21ClF3N3O2 and a molecular weight of 547.96 g/mol. Its IUPAC name is N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide
PubChem CID59631837
Molecular FormulaC30H21ClF3N3O2
Molecular Weight547.96 g/mol
Exact Mass547.13
IUPAC NameN-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N(Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H21ClF3N3O2/c31-25-8-4-5-9-26(25)37-27(18-28(35-37)30(32,33)34)21-10-12-22(13-11-21)29(39)36(19-20-6-2-1-3-7-20)23-14-16-24(38)17-15-23/h1-18,38H,19H2
InChIKeyBIAROCPKCQNLNH-UHFFFAOYSA-N
XLogP7.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide?
The IUPAC name of N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide (CID 59631837) is N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide.
What is the SMILES notation for N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide?
The canonical SMILES for N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide is O=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N(Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide?
The InChIKey is BIAROCPKCQNLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N3O2/c31-25-8-4-5-9-26(25)37-27(18-28(35-37)30(32,33)34)21-10-12-22(13-11-21)29(39)36(19-20-6-2-1-3-7-20)23-14-16-24(38)17-15-23/h1-18,38H,19H2.
What are the key properties of N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide?
N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide has a molecular weight of 547.96 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxyphenyl)benzamide is sourced from PubChem (CID 59631837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).