octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C26H37FN2O3 — CID 14627919

IUPACoctyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC(C)C)C1c1ccccc1F
InChIInChI=1S/C26H37FN2O3/c1-6-7-8-9-10-13-16-32-26(31)23-19(5)29-18(4)22(25(30)28-17(2)3)24(23)20-14-11-12-15-21(20)27/h11-12,14-15,17,24,29H,6-10,13,16H2,1-5H3,(H,28,30)
InChIKeyROBACHDBCPOCJS-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.49
Rot. Bonds11

About octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 14627919) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameoctyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID14627919
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Nameoctyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC(C)C)C1c1ccccc1F
InChIInChI=1S/C26H37FN2O3/c1-6-7-8-9-10-13-16-32-26(31)23-19(5)29-18(4)22(25(30)28-17(2)3)24(23)20-14-11-12-15-21(20)27/h11-12,14-15,17,24,29H,6-10,13,16H2,1-5H3,(H,28,30)
InChIKeyROBACHDBCPOCJS-UHFFFAOYSA-N
XLogP5.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ST061321
CID 2864982
Methyl butanoate;methyl 4-(2-iodophenyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 44318521
ethyl 3-carbamoyl-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 659057
ST013406
CID 2727783
4-(2-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 3730888
methyl 2-amino-6-ethyl-7-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 4970140
Cyclohexylmethyl 4-(2,4-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989860
Cyclopentyl 4-(2,4-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989862
Methyl butanoate;methyl 4-(2-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 44318428
Cyclohexylmethyl 4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989793
Cyclohexylmethyl 4-(2,3-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989861
Methyl 4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2850505

Frequently Asked Questions

What is the IUPAC name of octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 14627919) is octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC(C)C)C1c1ccccc1F.
What is the InChIKey of octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ROBACHDBCPOCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-6-7-8-9-10-13-16-32-26(31)23-19(5)29-18(4)22(25(30)28-17(2)3)24(23)20-14-11-12-15-21(20)27/h11-12,14-15,17,24,29H,6-10,13,16H2,1-5H3,(H,28,30).
What are the key properties of octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 444.59 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14627919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).