2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid

C35H26F3N3O2 — CID 25226141

About 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid

2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid (PubChem CID 25226141) has the molecular formula C35H26F3N3O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid
• PubChem CID: 25226141
• Molecular Formula: C35H26F3N3O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid
• SMILES: O=C(O)Cc1cccc2c(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
• InChI: InChI=1S/C35H26F3N3O2/c36-35(37,38)30-13-5-12-29-33(26(21-41-34(29)30)15-22-7-2-1-3-8-22)25-16-23(18-39-20-25)19-40-31-14-6-10-27-24(17-32(42)43)9-4-11-28(27)31/h1-14,16,18,20-21,40H,15,17,19H2,(H,42,43)
• InChIKey: RRFZGMTUJRCOAE-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid?

The IUPAC name of 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid (CID 25226141) is 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid is O=C(O)Cc1cccc2c(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12.

What is the InChIKey of 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid?

The InChIKey is RRFZGMTUJRCOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3O2/c36-35(37,38)30-13-5-12-29-33(26(21-41-34(29)30)15-22-7-2-1-3-8-22)25-16-23(18-39-20-25)19-40-31-14-6-10-27-24(17-32(42)43)9-4-11-28(27)31/h1-14,16,18,20-21,40H,15,17,19H2,(H,42,43).

What are the key properties of 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid?

2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid has a molecular weight of 577.61 g/mol, XLogP of 8.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 25226141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).