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

C22H19Cl2F3N2O — CID 158251559

IUPAC8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Cc1cc(Cl)ccc1CC1CCCC1
InChIInChI=1S/C22H19Cl2F3N2O/c23-17-6-5-14(7-13-3-1-2-4-13)15(8-17)11-29-12-28-20-18(21(29)30)9-16(10-19(20)24)22(25,26)27/h5-6,8-10,12-13H,1-4,7,11H2
InChIKeyGGTUOHHUIFOCOG-UHFFFAOYSA-N
MW455.31 g/mol
LogP6.50
Rot. Bonds4

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

8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 158251559) has the molecular formula C22H19Cl2F3N2O and a molecular weight of 455.31 g/mol. Its IUPAC name is 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID158251559
Molecular FormulaC22H19Cl2F3N2O
Molecular Weight455.31 g/mol
Exact Mass454.08
IUPAC Name8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Cc1cc(Cl)ccc1CC1CCCC1
InChIInChI=1S/C22H19Cl2F3N2O/c23-17-6-5-14(7-13-3-1-2-4-13)15(8-17)11-29-12-28-20-18(21(29)30)9-16(10-19(20)24)22(25,26)27/h5-6,8-10,12-13H,1-4,7,11H2
InChIKeyGGTUOHHUIFOCOG-UHFFFAOYSA-N
XLogP6.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 56.50
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-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 158251559) is 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one is O=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Cc1cc(Cl)ccc1CC1CCCC1.
What is the InChIKey of 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is GGTUOHHUIFOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O/c23-17-6-5-14(7-13-3-1-2-4-13)15(8-17)11-29-12-28-20-18(21(29)30)9-16(10-19(20)24)22(25,26)27/h5-6,8-10,12-13H,1-4,7,11H2.
What are the key properties of 8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 455.31 g/mol, XLogP of 6.50, 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-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 158251559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).