3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one

C35H29F4N5O2 — CID 166509708

About 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one

3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 166509708) has the molecular formula C35H29F4N5O2 and a molecular weight of 627.64 g/mol. Its IUPAC name is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 166509708
• Molecular Formula: C35H29F4N5O2
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.23
• IUPAC Name: 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one
• SMILES: CN1CCC(c2ccc(-c3ccc4ncn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4c3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C35H29F4N5O2/c1-43-16-14-21(15-17-43)20-6-8-22(9-7-20)24-11-12-28-30(31(24)35(37,38)39)34(46)44(19-40-28)32(25-18-23(36)10-13-29(25)45)33-41-26-4-2-3-5-27(26)42-33/h2-13,18-19,21,32,45H,14-17H2,1H3,(H,41,42)
• InChIKey: XZOJGLOXGSGBEZ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one (CID 166509708) is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

The canonical SMILES for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one is CN1CCC(c2ccc(-c3ccc4ncn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4c3C(F)(F)F)cc2)CC1.

What is the InChIKey of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

The InChIKey is XZOJGLOXGSGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4N5O2/c1-43-16-14-21(15-17-43)20-6-8-22(9-7-20)24-11-12-28-30(31(24)35(37,38)39)34(46)44(19-40-28)32(25-18-23(36)10-13-29(25)45)33-41-26-4-2-3-5-27(26)42-33/h2-13,18-19,21,32,45H,14-17H2,1H3,(H,41,42).

What are the key properties of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 627.64 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 166509708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).