7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C34H35F4N3O3S — CID 146389530

About 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 146389530) has the molecular formula C34H35F4N3O3S and a molecular weight of 641.73 g/mol. Its IUPAC name is 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• PubChem CID: 146389530
• Molecular Formula: C34H35F4N3O3S
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.23
• IUPAC Name: 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(SC)[nH]c(=O)c4CC3C)c2F)cc1
• InChI: InChI=1S/C34H35F4N3O3S/c1-19-14-26-27(39-33(45-5)40-32(26)42)16-25(19)29-30(34(36,37)38)20(2)15-28(31(29)35)41(17-21-6-10-23(43-3)11-7-21)18-22-8-12-24(44-4)13-9-22/h6-13,15,19,25H,14,16-18H2,1-5H3,(H,39,40,42)
• InChIKey: VIUWBSSMQSCJDO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

The IUPAC name of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 146389530) is 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

What is the SMILES notation for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

The canonical SMILES for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(SC)[nH]c(=O)c4CC3C)c2F)cc1.

What is the InChIKey of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

The InChIKey is VIUWBSSMQSCJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O3S/c1-19-14-26-27(39-33(45-5)40-32(26)42)16-25(19)29-30(34(36,37)38)20(2)15-28(31(29)35)41(17-21-6-10-23(43-3)11-7-21)18-22-8-12-24(44-4)13-9-22/h6-13,15,19,25H,14,16-18H2,1-5H3,(H,39,40,42).

What are the key properties of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 641.73 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 146389530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).