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

C31H21ClF6N2O2 — CID 155402353

IUPAC3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OC(c2ccccc2)c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C31H21ClF6N2O2/c1-40-24(17-26(39-40)31(36,37)38)21-13-15-25(27(28(21)41)20-12-14-23(32)22(16-20)30(33,34)35)42-29(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17,29,41H,1H3
InChIKeyIIFXGVOZVJLOMZ-UHFFFAOYSA-N
MW602.96 g/mol
LogP9.32
Rot. Bonds6

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

3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 155402353) has the molecular formula C31H21ClF6N2O2 and a molecular weight of 602.96 g/mol. Its IUPAC name is 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID155402353
Molecular FormulaC31H21ClF6N2O2
Molecular Weight602.96 g/mol
Exact Mass602.12
IUPAC Name3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OC(c2ccccc2)c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C31H21ClF6N2O2/c1-40-24(17-26(39-40)31(36,37)38)21-13-15-25(27(28(21)41)20-12-14-23(32)22(16-20)30(33,34)35)42-29(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17,29,41H,1H3
InChIKeyIIFXGVOZVJLOMZ-UHFFFAOYSA-N
XLogP9.32
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.96
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 155402353) is 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OC(c2ccccc2)c2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is IIFXGVOZVJLOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF6N2O2/c1-40-24(17-26(39-40)31(36,37)38)21-13-15-25(27(28(21)41)20-12-14-23(32)22(16-20)30(33,34)35)42-29(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17,29,41H,1H3.
What are the key properties of 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 602.96 g/mol, XLogP of 9.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxy-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 155402353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).