methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C28H32FN3O3 — CID 123928701

About methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123928701) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123928701
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC/C1=C1/N=C(c2ccc(C)c(F)c2)CC(C)C1C)c1ccccc1
• InChI: InChI=1S/C28H32FN3O3/c1-17-12-13-21(16-22(17)29)23-15-18(2)19(3)25(30-23)24-11-8-14-32(24)27(33)26(31-28(34)35-4)20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18-19,26H,8,11,14-15H2,1-4H3,(H,31,34)/b25-24-
• InChIKey: AMHSEZKMYSMOHV-IZHYLOQSSA-N
• XLogP: 5.53
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123928701) is methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC/C1=C1/N=C(c2ccc(C)c(F)c2)CC(C)C1C)c1ccccc1.

What is the InChIKey of methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AMHSEZKMYSMOHV-IZHYLOQSSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-17-12-13-21(16-22(17)29)23-15-18(2)19(3)25(30-23)24-11-8-14-32(24)27(33)26(31-28(34)35-4)20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18-19,26H,8,11,14-15H2,1-4H3,(H,31,34)/b25-24-.

What are the key properties of methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 477.58 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123928701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).