(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid

C25H25F3N4O4 — CID 178098403

About (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid

(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid (PubChem CID 178098403) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
• PubChem CID: 178098403
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCC[C@H](C(=O)O)C4)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H25F3N4O4/c1-13(18-10-19-21(11-20(18)25(26,27)28)30-14(2)31-22(19)33)29-17-7-5-15(6-8-17)23(34)32-9-3-4-16(12-32)24(35)36/h5-8,10-11,13,16,29H,3-4,9,12H2,1-2H3,(H,35,36)(H,30,31,33)/t13-,16-/m0/s1
• InChIKey: FZZBQKGWEBRVIE-BBRMVZONSA-N
• XLogP: 4.36
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid (CID 178098403) is (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4CCC[C@H](C(=O)O)C4)cc3)cc2c(=O)[nH]1.

What is the InChIKey of (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid?

The InChIKey is FZZBQKGWEBRVIE-BBRMVZONSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-13(18-10-19-21(11-20(18)25(26,27)28)30-14(2)31-22(19)33)29-17-7-5-15(6-8-17)23(34)32-9-3-4-16(12-32)24(35)36/h5-8,10-11,13,16,29H,3-4,9,12H2,1-2H3,(H,35,36)(H,30,31,33)/t13-,16-/m0/s1.

What are the key properties of (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid?

(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 502.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 178098403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).