7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one

C33H27ClF6N4O4 — CID 170624140

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one (PubChem CID 170624140) has the molecular formula C33H27ClF6N4O4 and a molecular weight of 693.04 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one
• PubChem CID: 170624140
• Molecular Formula: C33H27ClF6N4O4
• Molecular Weight: 693.04 g/mol
• Exact Mass: 692.16
• IUPAC Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(C(F)F)c(OC)c4c(=O)[nH]c(Cl)nc4c3F)n2)cc1
• InChI: InChI=1S/C33H27ClF6N4O4/c1-16-13-21(44(14-17-5-9-19(46-2)10-6-17)15-18-7-11-20(47-3)12-8-18)41-27(25(16)33(38,39)40)22-23(30(36)37)29(48-4)24-28(26(22)35)42-32(34)43-31(24)45/h5-13,30H,14-15H2,1-4H3,(H,42,43,45)
• InChIKey: WVOBENCPYNEFJY-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.04
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one?

The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one (CID 170624140) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one.

What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one?

The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(C(F)F)c(OC)c4c(=O)[nH]c(Cl)nc4c3F)n2)cc1.

What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one?

The InChIKey is WVOBENCPYNEFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF6N4O4/c1-16-13-21(44(14-17-5-9-19(46-2)10-6-17)15-18-7-11-20(47-3)12-8-18)41-27(25(16)33(38,39)40)22-23(30(36)37)29(48-4)24-28(26(22)35)42-32(34)43-31(24)45/h5-13,30H,14-15H2,1-4H3,(H,42,43,45).

What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one?

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one has a molecular weight of 693.04 g/mol, XLogP of 8.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 170624140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).