8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one

C21H17Cl2F3N2O — CID 160738391

IUPAC8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Cc1cc(Cl)ccc1CC1CCC1
InChIInChI=1S/C21H17Cl2F3N2O/c22-16-5-4-13(6-12-2-1-3-12)14(7-16)10-28-11-27-19-17(20(28)29)8-15(9-18(19)23)21(24,25)26/h4-5,7-9,11-12H,1-3,6,10H2
InChIKeyRVGCJBRBYYOUIZ-UHFFFAOYSA-N
MW441.28 g/mol
LogP6.11
Rot. Bonds4

About 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 160738391) has the molecular formula C21H17Cl2F3N2O and a molecular weight of 441.28 g/mol. Its IUPAC name is 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID160738391
Molecular FormulaC21H17Cl2F3N2O
Molecular Weight441.28 g/mol
Exact Mass440.07
IUPAC Name8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Cc1cc(Cl)ccc1CC1CCC1
InChIInChI=1S/C21H17Cl2F3N2O/c22-16-5-4-13(6-12-2-1-3-12)14(7-16)10-28-11-27-19-17(20(28)29)8-15(9-18(19)23)21(24,25)26/h4-5,7-9,11-12H,1-3,6,10H2
InChIKeyRVGCJBRBYYOUIZ-UHFFFAOYSA-N
XLogP6.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.28
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 160738391) is 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one is O=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Cc1cc(Cl)ccc1CC1CCC1.
What is the InChIKey of 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is RVGCJBRBYYOUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O/c22-16-5-4-13(6-12-2-1-3-12)14(7-16)10-28-11-27-19-17(20(28)29)8-15(9-18(19)23)21(24,25)26/h4-5,7-9,11-12H,1-3,6,10H2.
What are the key properties of 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 441.28 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 160738391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).