6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile

C32H21ClF2N4O — CID 162594332

IUPAC6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile
SMILESCOC(c1ccc(C(C)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1
InChIInChI=1S/C32H21ClF2N4O/c1-31(34,35)29-14-12-23(19-38-29)32(40-2,21-9-6-10-24(33)15-21)22-11-13-27-25(16-22)26(17-36)30(28(18-37)39-27)20-7-4-3-5-8-20/h3-16,19H,1-2H3
InChIKeyCVJGJXPQDCTWRW-UHFFFAOYSA-N
MW551.00 g/mol
LogP7.74
Rot. Bonds6

About 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile

6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile (PubChem CID 162594332) has the molecular formula C32H21ClF2N4O and a molecular weight of 551.00 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile.

Molecular Properties

Compound Name6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile
PubChem CID162594332
Molecular FormulaC32H21ClF2N4O
Molecular Weight551.00 g/mol
Exact Mass550.14
IUPAC Name6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile
SMILESCOC(c1ccc(C(C)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1
InChIInChI=1S/C32H21ClF2N4O/c1-31(34,35)29-14-12-23(19-38-29)32(40-2,21-9-6-10-24(33)15-21)22-11-13-27-25(16-22)26(17-36)30(28(18-37)39-27)20-7-4-3-5-8-20/h3-16,19H,1-2H3
InChIKeyCVJGJXPQDCTWRW-UHFFFAOYSA-N
XLogP7.74
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile?
The IUPAC name of 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile (CID 162594332) is 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile.
What is the SMILES notation for 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile?
The canonical SMILES for 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile is COC(c1ccc(C(C)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1.
What is the InChIKey of 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile?
The InChIKey is CVJGJXPQDCTWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClF2N4O/c1-31(34,35)29-14-12-23(19-38-29)32(40-2,21-9-6-10-24(33)15-21)22-11-13-27-25(16-22)26(17-36)30(28(18-37)39-27)20-7-4-3-5-8-20/h3-16,19H,1-2H3.
What are the key properties of 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile?
6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile has a molecular weight of 551.00 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)-[6-(1,1-difluoroethyl)-3-pyridinyl]-methoxymethyl]-3-phenylquinoline-2,4-dicarbonitrile is sourced from PubChem (CID 162594332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).