3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C31H22ClF6N3O — CID 170759599

IUPAC3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(c2ccccc2)c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C31H22ClF6N3O/c1-41-25(17-26(40-41)31(36,37)38)21-13-15-24(27(29(21)42)20-12-14-23(32)22(16-20)30(33,34)35)39-28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17,28,39,42H,1H3
InChIKeyPLVJSBBIVNAQPX-UHFFFAOYSA-N
MW601.98 g/mol
LogP9.35
Rot. Bonds6

About 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 170759599) has the molecular formula C31H22ClF6N3O and a molecular weight of 601.98 g/mol. Its IUPAC name is 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID170759599
Molecular FormulaC31H22ClF6N3O
Molecular Weight601.98 g/mol
Exact Mass601.14
IUPAC Name3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(c2ccccc2)c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C31H22ClF6N3O/c1-41-25(17-26(40-41)31(36,37)38)21-13-15-24(27(29(21)42)20-12-14-23(32)22(16-20)30(33,34)35)39-28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17,28,39,42H,1H3
InChIKeyPLVJSBBIVNAQPX-UHFFFAOYSA-N
XLogP9.35
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.98
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chloroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183368
5-[(4-chlorophenyl)methylamino]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183369
5-[(4-Chlorophenyl)methylamino]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183370
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402268
3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402273
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402278
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402441
4-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155402621
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402635
5-[[4-Chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol
CID 155429876
3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 170759555

Frequently Asked Questions

What is the IUPAC name of 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 170759599) is 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(c2ccccc2)c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is PLVJSBBIVNAQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF6N3O/c1-41-25(17-26(40-41)31(36,37)38)21-13-15-24(27(29(21)42)20-12-14-23(32)22(16-20)30(33,34)35)39-28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17,28,39,42H,1H3.
What are the key properties of 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 601.98 g/mol, XLogP of 9.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydrylamino)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 170759599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).