(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid

C25H34F3N3O5 — CID 146462684

About (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid

(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid (PubChem CID 146462684) has the molecular formula C25H34F3N3O5 and a molecular weight of 513.56 g/mol. Its IUPAC name is (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid
• PubChem CID: 146462684
• Molecular Formula: C25H34F3N3O5
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.25
• IUPAC Name: (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid
• SMILES: O=C(O)[C@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)NC(=O)C1(C(F)(F)F)CCOCC1
• InChI: InChI=1S/C25H34F3N3O5/c26-25(27,28)24(8-12-35-13-9-24)23(34)31-20(22(32)33)7-11-36-19-14-16(15-19)3-5-18-6-4-17-2-1-10-29-21(17)30-18/h4,6,16,19-20H,1-3,5,7-15H2,(H,29,30)(H,31,34)(H,32,33)/t16?,19?,20-/m0/s1
• InChIKey: QIFAVMFDXVGJCZ-GQOXECLESA-N
• XLogP: 3.49
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid (CID 146462684) is (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid is O=C(O)[C@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)NC(=O)C1(C(F)(F)F)CCOCC1.

What is the InChIKey of (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid?

The InChIKey is QIFAVMFDXVGJCZ-GQOXECLESA-N. The full InChI is InChI=1S/C25H34F3N3O5/c26-25(27,28)24(8-12-35-13-9-24)23(34)31-20(22(32)33)7-11-36-19-14-16(15-19)3-5-18-6-4-17-2-1-10-29-21(17)30-18/h4,6,16,19-20H,1-3,5,7-15H2,(H,29,30)(H,31,34)(H,32,33)/t16?,19?,20-/m0/s1.

What are the key properties of (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid?

(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid has a molecular weight of 513.56 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 146462684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).