6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile

C29H17ClF3N3O — CID 74222547

IUPAC6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile
SMILESN#Cc1nc2ccc(C(O)(c3cccc(Cl)c3)c3ccnc(C(F)(F)F)c3)cc2cc1-c1ccccc1
InChIInChI=1S/C29H17ClF3N3O/c30-23-8-4-7-20(15-23)28(37,22-11-12-35-27(16-22)29(31,32)33)21-9-10-25-19(13-21)14-24(26(17-34)36-25)18-5-2-1-3-6-18/h1-16,37H
InChIKeyQPDMKJNITHWDNF-UHFFFAOYSA-N
MW515.92 g/mol
LogP7.12
Rot. Bonds4

About 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile

6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile (PubChem CID 74222547) has the molecular formula C29H17ClF3N3O and a molecular weight of 515.92 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile.

Molecular Properties

Compound Name6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile
PubChem CID74222547
Molecular FormulaC29H17ClF3N3O
Molecular Weight515.92 g/mol
Exact Mass515.10
IUPAC Name6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile
SMILESN#Cc1nc2ccc(C(O)(c3cccc(Cl)c3)c3ccnc(C(F)(F)F)c3)cc2cc1-c1ccccc1
InChIInChI=1S/C29H17ClF3N3O/c30-23-8-4-7-20(15-23)28(37,22-11-12-35-27(16-22)29(31,32)33)21-9-10-25-19(13-21)14-24(26(17-34)36-25)18-5-2-1-3-6-18/h1-16,37H
InChIKeyQPDMKJNITHWDNF-UHFFFAOYSA-N
XLogP7.12
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile?
The IUPAC name of 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile (CID 74222547) is 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile.
What is the SMILES notation for 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile?
The canonical SMILES for 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile is N#Cc1nc2ccc(C(O)(c3cccc(Cl)c3)c3ccnc(C(F)(F)F)c3)cc2cc1-c1ccccc1.
What is the InChIKey of 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile?
The InChIKey is QPDMKJNITHWDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF3N3O/c30-23-8-4-7-20(15-23)28(37,22-11-12-35-27(16-22)29(31,32)33)21-9-10-25-19(13-21)14-24(26(17-34)36-25)18-5-2-1-3-6-18/h1-16,37H.
What are the key properties of 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile?
6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile has a molecular weight of 515.92 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-phenylquinoline-2-carbonitrile is sourced from PubChem (CID 74222547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).