(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid

C16H16FNO3 — CID 7075636

IUPAC(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
SMILESCC(=O)C1C(C)=NC(C)=C(C(=O)O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c1-8-13(10(3)19)15(11-4-6-12(17)7-5-11)14(16(20)21)9(2)18-8/h4-7,13,15H,1-3H3,(H,20,21)/t13?,15-/m1/s1
InChIKeyHJBRAPPNXUVNOJ-AWKYBWMHSA-N
MW289.31 g/mol
LogP2.95
Rot. Bonds3

About (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid

(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 7075636) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
PubChem CID7075636
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
SMILESCC(=O)C1C(C)=NC(C)=C(C(=O)O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c1-8-13(10(3)19)15(11-4-6-12(17)7-5-11)14(16(20)21)9(2)18-8/h4-7,13,15H,1-3H3,(H,20,21)/t13?,15-/m1/s1
InChIKeyHJBRAPPNXUVNOJ-AWKYBWMHSA-N
XLogP2.95
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid (CID 7075636) is (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid is CC(=O)C1C(C)=NC(C)=C(C(=O)O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is HJBRAPPNXUVNOJ-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-8-13(10(3)19)15(11-4-6-12(17)7-5-11)14(16(20)21)9(2)18-8/h4-7,13,15H,1-3H3,(H,20,21)/t13?,15-/m1/s1.
What are the key properties of (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 7075636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).