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

C21H18Cl2F3N3O — CID 118042824

IUPAC8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCCC1
InChIInChI=1S/C21H18Cl2F3N3O/c22-15-6-5-13(7-12-3-1-2-4-12)18(10-15)28-29-11-27-19-16(20(29)30)8-14(9-17(19)23)21(24,25)26/h5-6,8-12,28H,1-4,7H2
InChIKeyAPGVXRBOAILXLW-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.33
Rot. Bonds4

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

8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042824) has the molecular formula C21H18Cl2F3N3O and a molecular weight of 456.30 g/mol. Its IUPAC name is 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042824
Molecular FormulaC21H18Cl2F3N3O
Molecular Weight456.30 g/mol
Exact Mass455.08
IUPAC Name8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCCC1
InChIInChI=1S/C21H18Cl2F3N3O/c22-15-6-5-13(7-12-3-1-2-4-12)18(10-15)28-29-11-27-19-16(20(29)30)8-14(9-17(19)23)21(24,25)26/h5-6,8-12,28H,1-4,7H2
InChIKeyAPGVXRBOAILXLW-UHFFFAOYSA-N
XLogP6.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10005739, Example 255
CID 118042848
US10005739, Example 251
CID 122504907
JAN-GHE-5a013bed-3
CID 154858262
8-Chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 118042958
8-Chloro-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 144834298
8-Chloro-3-[[5-chloro-2-(cyclopentylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 158251559
8-Chloro-3-[[5-chloro-2-(cyclobutylmethyl)phenyl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 160738391
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-oxoquinazolin-3-yl)prop-2-enamide
CID 133710338
N-(6-chloro-4-oxoquinazolin-3-yl)-3-cyclopentylpropanamide
CID 17471712
3-Anilino-7-chloroquinazolin-4-one
CID 172688861
3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide
CID 3691110
(2E)-3-(4-chlorophenyl)-N-(4-oxo-3,4-dihydroquinazolin-3-yl)prop-2-enamide
CID 5896038

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one (CID 118042824) is 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one is O=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCCC1.
What is the InChIKey of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is APGVXRBOAILXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O/c22-15-6-5-13(7-12-3-1-2-4-12)18(10-15)28-29-11-27-19-16(20(29)30)8-14(9-17(19)23)21(24,25)26/h5-6,8-12,28H,1-4,7H2.
What are the key properties of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 456.30 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).