(3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol

C29H17ClF6N2O — CID 86716137

IUPAC(3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C(F)(F)F)c2c1
InChIInChI=1S/C29H17ClF6N2O/c30-21-10-4-8-18(14-21)27(39,20-9-5-13-37-16-20)19-11-12-23-22(15-19)25(28(31,32)33)24(17-6-2-1-3-7-17)26(38-23)29(34,35)36/h1-16,39H
InChIKeyLXAHZEGNNPXHQG-UHFFFAOYSA-N
MW558.91 g/mol
LogP8.27
Rot. Bonds4

About (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol

(3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol (PubChem CID 86716137) has the molecular formula C29H17ClF6N2O and a molecular weight of 558.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol
PubChem CID86716137
Molecular FormulaC29H17ClF6N2O
Molecular Weight558.91 g/mol
Exact Mass558.09
IUPAC Name(3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C(F)(F)F)c2c1
InChIInChI=1S/C29H17ClF6N2O/c30-21-10-4-8-18(14-21)27(39,20-9-5-13-37-16-20)19-11-12-23-22(15-19)25(28(31,32)33)24(17-6-2-1-3-7-17)26(38-23)29(34,35)36/h1-16,39H
InChIKeyLXAHZEGNNPXHQG-UHFFFAOYSA-N
XLogP8.27
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
The IUPAC name of (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol (CID 86716137) is (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol is OC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C(F)(F)F)c2c1.
What is the InChIKey of (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
The InChIKey is LXAHZEGNNPXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF6N2O/c30-21-10-4-8-18(14-21)27(39,20-9-5-13-37-16-20)19-11-12-23-22(15-19)25(28(31,32)33)24(17-6-2-1-3-7-17)26(38-23)29(34,35)36/h1-16,39H.
What are the key properties of (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol?
(3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol has a molecular weight of 558.91 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 86716137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).