methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate

C18H19FN2O2 — CID 11855028

IUPACmethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C(C)C)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2/c1-10(2)17-14(9-20)16(12-5-7-13(19)8-6-12)15(11(3)21-17)18(22)23-4/h5-8,10,16,21H,1-4H3
InChIKeyPOEZXNUWCWMQQK-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.39
Rot. Bonds3

About methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11855028) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID11855028
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Namemethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C(C)C)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2/c1-10(2)17-14(9-20)16(12-5-7-13(19)8-6-12)15(11(3)21-17)18(22)23-4/h5-8,10,16,21H,1-4H3
InChIKeyPOEZXNUWCWMQQK-UHFFFAOYSA-N
XLogP3.39
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate (CID 11855028) is methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C(C)C)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is POEZXNUWCWMQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-10(2)17-14(9-20)16(12-5-7-13(19)8-6-12)15(11(3)21-17)18(22)23-4/h5-8,10,16,21H,1-4H3.
What are the key properties of methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11855028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).