3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one

C30H32F4N6O — CID 171102136

About 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one

3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 171102136) has the molecular formula C30H32F4N6O and a molecular weight of 568.62 g/mol. Its IUPAC name is 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 171102136
• Molecular Formula: C30H32F4N6O
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.26
• IUPAC Name: 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
• SMILES: CC1CC(c2cc(F)cc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1
• InChI: InChI=1S/C30H32F4N6O/c1-18-5-4-6-39(14-18)15-20-7-24-26(25(8-20)30(32,33)34)35-16-40(27(24)41)23-10-21(9-22(31)11-23)29(12-19(2)13-29)28-37-36-17-38(28)3/h7-11,16-19H,4-6,12-15H2,1-3H3/t18-,19?,29?/m0/s1
• InChIKey: CSPWTTNVHVIXLE-PYJILBCDSA-N
• XLogP: 5.62
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one (CID 171102136) is 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?

The canonical SMILES for 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one is CC1CC(c2cc(F)cc(-n3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1.

What is the InChIKey of 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?

The InChIKey is CSPWTTNVHVIXLE-PYJILBCDSA-N. The full InChI is InChI=1S/C30H32F4N6O/c1-18-5-4-6-39(14-18)15-20-7-24-26(25(8-20)30(32,33)34)35-16-40(27(24)41)23-10-21(9-22(31)11-23)29(12-19(2)13-29)28-37-36-17-38(28)3/h7-11,16-19H,4-6,12-15H2,1-3H3/t18-,19?,29?/m0/s1.

What are the key properties of 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one?

3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 568.62 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 171102136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).