4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

C22H17ClFN3 — CID 11639459

IUPAC4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C#N)=C(CCc2ccccc2)N1
InChIInChI=1S/C22H17ClFN3/c1-14-18(12-25)22(17-9-8-16(24)11-20(17)23)19(13-26)21(27-14)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,22,27H,7,10H2,1H3
InChIKeyUATRKLANYBPCAU-UHFFFAOYSA-N
MW377.85 g/mol
LogP5.37
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 11639459) has the molecular formula C22H17ClFN3 and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID11639459
Molecular FormulaC22H17ClFN3
Molecular Weight377.85 g/mol
Exact Mass377.11
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C#N)=C(CCc2ccccc2)N1
InChIInChI=1S/C22H17ClFN3/c1-14-18(12-25)22(17-9-8-16(24)11-20(17)23)19(13-26)21(27-14)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,22,27H,7,10H2,1H3
InChIKeyUATRKLANYBPCAU-UHFFFAOYSA-N
XLogP5.37
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 11639459) is 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2ccc(F)cc2Cl)C(C#N)=C(CCc2ccccc2)N1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is UATRKLANYBPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3/c1-14-18(12-25)22(17-9-8-16(24)11-20(17)23)19(13-26)21(27-14)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,22,27H,7,10H2,1H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 377.85 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2-methyl-6-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 11639459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).