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

IUPAC7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one
SMILESCOc1ccc(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
InChIInChI=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)
InChIKeyWVOBENCPYNEFJY-UHFFFAOYSA-N
MW693.04 g/mol
LogP8.28
Rot. Bonds10

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 Name7-[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 CID170624140
Molecular FormulaC33H27ClF6N4O4
Molecular Weight693.04 g/mol
Exact Mass692.16
IUPAC Name7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-chloro-6-(difluoromethyl)-8-fluoro-5-methoxy-3H-quinazolin-4-one
SMILESCOc1ccc(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
InChIInChI=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)
InChIKeyWVOBENCPYNEFJY-UHFFFAOYSA-N
XLogP8.28
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.04
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).