4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C29H35F3N6O3 — CID 139463373

About 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 139463373) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
• PubChem CID: 139463373
• Molecular Formula: C29H35F3N6O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.27
• IUPAC Name: 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C29H35F3N6O3/c30-29(31,32)22-19-34-28(35-20-22)37-25(27(39)40)13-16-38(17-18-41-24-9-2-1-3-10-24)15-5-4-8-23-12-11-21-7-6-14-33-26(21)36-23/h1-3,9-12,19-20,25H,4-8,13-18H2,(H,33,36)(H,39,40)(H,34,35,37)
• InChIKey: FLQSXLCACLDDAH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The IUPAC name of 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 139463373) is 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

What is the SMILES notation for 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The canonical SMILES for 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1ncc(C(F)(F)F)cn1.

What is the InChIKey of 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The InChIKey is FLQSXLCACLDDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c30-29(31,32)22-19-34-28(35-20-22)37-25(27(39)40)13-16-38(17-18-41-24-9-2-1-3-10-24)15-5-4-8-23-12-11-21-7-6-14-33-26(21)36-23/h1-3,9-12,19-20,25H,4-8,13-18H2,(H,33,36)(H,39,40)(H,34,35,37).

What are the key properties of 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 572.63 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 139463373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).