1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid

C28H23F6N5O2 — CID 59811146

About 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid

1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 59811146) has the molecular formula C28H23F6N5O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 59811146
• Molecular Formula: C28H23F6N5O2
• Molecular Weight: 575.51 g/mol
• Exact Mass: 575.18
• IUPAC Name: 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCCN1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C28H23F6N5O2/c29-27(30,31)17-7-9-18(10-8-17)36-25-19-11-6-16(24-20(28(32,33)34)4-3-12-35-24)14-21(19)37-23(38-25)15-39-13-2-1-5-22(39)26(40)41/h3-4,6-12,14,22H,1-2,5,13,15H2,(H,40,41)(H,36,37,38)
• InChIKey: HEAZIJXLYCXRKX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid (CID 59811146) is 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.

What is the InChIKey of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is HEAZIJXLYCXRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O2/c29-27(30,31)17-7-9-18(10-8-17)36-25-19-11-6-16(24-20(28(32,33)34)4-3-12-35-24)14-21(19)37-23(38-25)15-39-13-2-1-5-22(39)26(40)41/h3-4,6-12,14,22H,1-2,5,13,15H2,(H,40,41)(H,36,37,38).

What are the key properties of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid?

1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 575.51 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 59811146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).