2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile

C22H17F2N3 — CID 57067449

IUPAC2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC(C)C1C(C#N)=C(c2ccc(F)cc2)N=C(c2ccc(F)cc2)C1C#N
InChIInChI=1S/C22H17F2N3/c1-13(2)20-18(11-25)21(14-3-7-16(23)8-4-14)27-22(19(20)12-26)15-5-9-17(24)10-6-15/h3-10,13,18,20H,1-2H3
InChIKeyKJMPJRUGMSQORN-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.11
Rot. Bonds3

About 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile

2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 57067449) has the molecular formula C22H17F2N3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID57067449
Molecular FormulaC22H17F2N3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC(C)C1C(C#N)=C(c2ccc(F)cc2)N=C(c2ccc(F)cc2)C1C#N
InChIInChI=1S/C22H17F2N3/c1-13(2)20-18(11-25)21(14-3-7-16(23)8-4-14)27-22(19(20)12-26)15-5-9-17(24)10-6-15/h3-10,13,18,20H,1-2H3
InChIKeyKJMPJRUGMSQORN-UHFFFAOYSA-N
XLogP5.11
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile (CID 57067449) is 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile is CC(C)C1C(C#N)=C(c2ccc(F)cc2)N=C(c2ccc(F)cc2)C1C#N.
What is the InChIKey of 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is KJMPJRUGMSQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3/c1-13(2)20-18(11-25)21(14-3-7-16(23)8-4-14)27-22(19(20)12-26)15-5-9-17(24)10-6-15/h3-10,13,18,20H,1-2H3.
What are the key properties of 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile?
2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 361.40 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 57067449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).