methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate

C25H25F3N4O4 — CID 178097724

About methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate

methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate (PubChem CID 178097724) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate
• PubChem CID: 178097724
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCCN(C(=O)c2ccc(NCc3cc4c(=O)[nH]c(C)nc4cc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C25H25F3N4O4/c1-14-30-21-11-20(25(26,27)28)17(10-19(21)22(33)31-14)12-29-18-7-5-15(6-8-18)23(34)32-9-3-4-16(13-32)24(35)36-2/h5-8,10-11,16,29H,3-4,9,12-13H2,1-2H3,(H,30,31,33)/t16-/m0/s1
• InChIKey: WQGXBPKLNMDUIV-INIZCTEOSA-N
• XLogP: 3.89
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate (CID 178097724) is methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate.

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

The canonical SMILES for methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(NCc3cc4c(=O)[nH]c(C)nc4cc3C(F)(F)F)cc2)C1.

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

The InChIKey is WQGXBPKLNMDUIV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-14-30-21-11-20(25(26,27)28)17(10-19(21)22(33)31-14)12-29-18-7-5-15(6-8-18)23(34)32-9-3-4-16(13-32)24(35)36-2/h5-8,10-11,16,29H,3-4,9,12-13H2,1-2H3,(H,30,31,33)/t16-/m0/s1.

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

methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 178097724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).