methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate

C33H38FN3O3 — CID 42606704

About methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate

methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate (PubChem CID 42606704) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
• PubChem CID: 42606704
• Molecular Formula: C33H38FN3O3
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.29
• IUPAC Name: methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
• SMILES: COC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C33H38FN3O3/c1-40-32(39)22-27(26-10-13-29(30(34)21-26)24-6-3-2-4-7-24)20-23-15-18-37(19-16-23)31(38)14-12-28-11-9-25-8-5-17-35-33(25)36-28/h2-4,6-7,9-11,13,21,23,27H,5,8,12,14-20,22H2,1H3,(H,35,36)
• InChIKey: ATBSEPBGFMHONR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

The IUPAC name of methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate (CID 42606704) is methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate.

What is the SMILES notation for methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

The canonical SMILES for methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate is COC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

The InChIKey is ATBSEPBGFMHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-40-32(39)22-27(26-10-13-29(30(34)21-26)24-6-3-2-4-7-24)20-23-15-18-37(19-16-23)31(38)14-12-28-11-9-25-8-5-17-35-33(25)36-28/h2-4,6-7,9-11,13,21,23,27H,5,8,12,14-20,22H2,1H3,(H,35,36).

What are the key properties of methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?

methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate has a molecular weight of 543.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 42606704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).