N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C33H42F3N3O3 — CID 171833277

About N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 171833277) has the molecular formula C33H42F3N3O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
• PubChem CID: 171833277
• Molecular Formula: C33H42F3N3O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.32
• IUPAC Name: N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
• SMILES: C=C(C1CC1)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1
• InChI: InChI=1S/C33H42F3N3O3/c1-23(24-10-11-24)29(14-19-41-18-3-2-9-28-13-12-25-6-5-17-37-30(25)38-28)39-31(40)32(15-20-42-21-16-32)26-7-4-8-27(22-26)33(34,35)36/h4,7-8,12-13,22,24,29H,1-3,5-6,9-11,14-21H2,(H,37,38)(H,39,40)
• InChIKey: ZJCIBJRYHKGHNL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

The IUPAC name of N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 171833277) is N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

What is the SMILES notation for N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

The canonical SMILES for N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is C=C(C1CC1)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1.

What is the InChIKey of N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

The InChIKey is ZJCIBJRYHKGHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O3/c1-23(24-10-11-24)29(14-19-41-18-3-2-9-28-13-12-25-6-5-17-37-30(25)38-28)39-31(40)32(15-20-42-21-16-32)26-7-4-8-27(22-26)33(34,35)36/h4,7-8,12-13,22,24,29H,1-3,5-6,9-11,14-21H2,(H,37,38)(H,39,40).

What are the key properties of N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclopropyl-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 171833277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).