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

C25H32F6N6O3 — CID 156690278

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

4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 156690278) has the molecular formula C25H32F6N6O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
• PubChem CID: 156690278
• Molecular Formula: C25H32F6N6O3
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.24
• IUPAC Name: 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ccnc(C(F)(F)F)n1
• InChI: InChI=1S/C25H32F6N6O3/c26-24(27,28)16-40-15-14-37(12-2-1-5-18-7-6-17-4-3-10-32-21(17)34-18)13-9-19(22(38)39)35-20-8-11-33-23(36-20)25(29,30)31/h6-8,11,19H,1-5,9-10,12-16H2,(H,32,34)(H,38,39)(H,33,35,36)
• InChIKey: AFKCBJLWTLBNEI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	4.41
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-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?

The IUPAC name of 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 156690278) is 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid.

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

The canonical SMILES for 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ccnc(C(F)(F)F)n1.

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

The InChIKey is AFKCBJLWTLBNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N6O3/c26-24(27,28)16-40-15-14-37(12-2-1-5-18-7-6-17-4-3-10-32-21(17)34-18)13-9-19(22(38)39)35-20-8-11-33-23(36-20)25(29,30)31/h6-8,11,19H,1-5,9-10,12-16H2,(H,32,34)(H,38,39)(H,33,35,36).

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

4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 578.56 g/mol, XLogP of 4.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 156690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).