6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H27F4N5O2 — CID 178097126

About 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097126) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178097126
• Molecular Formula: C25H27F4N5O2
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.21
• IUPAC Name: 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ncc(C(=O)N4CC(C)CC(C)C4)cc3F)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H27F4N5O2/c1-12-5-13(2)11-34(10-12)24(36)16-6-20(26)22(30-9-16)31-14(3)17-7-18-21(8-19(17)25(27,28)29)32-15(4)33-23(18)35/h6-9,12-14H,5,10-11H2,1-4H3,(H,30,31)(H,32,33,35)
• InChIKey: LZUVXDMTNSWTBT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097126) is 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ncc(C(=O)N4CC(C)CC(C)C4)cc3F)cc2c(=O)[nH]1.

What is the InChIKey of 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is LZUVXDMTNSWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c1-12-5-13(2)11-34(10-12)24(36)16-6-20(26)22(30-9-16)31-14(3)17-7-18-21(8-19(17)25(27,28)29)32-15(4)33-23(18)35/h6-9,12-14H,5,10-11H2,1-4H3,(H,30,31)(H,32,33,35).

What are the key properties of 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 505.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).