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

C21H18Cl2F3N3O2 — CID 122550379

IUPAC8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one
SMILESO=c1c2cc(OC(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCCC1
InChIInChI=1S/C21H18Cl2F3N3O2/c22-14-6-5-13(7-12-3-1-2-4-12)18(8-14)28-29-11-27-19-16(20(29)30)9-15(10-17(19)23)31-21(24,25)26/h5-6,8-12,28H,1-4,7H2
InChIKeyTYRMVWCEQUFGLF-UHFFFAOYSA-N
MW472.29 g/mol
LogP6.21
Rot. Bonds5

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

8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 122550379) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID122550379
Molecular FormulaC21H18Cl2F3N3O2
Molecular Weight472.29 g/mol
Exact Mass471.07
IUPAC Name8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one
SMILESO=c1c2cc(OC(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCCC1
InChIInChI=1S/C21H18Cl2F3N3O2/c22-14-6-5-13(7-12-3-1-2-4-12)18(8-14)28-29-11-27-19-16(20(29)30)9-15(10-17(19)23)31-21(24,25)26/h5-6,8-12,28H,1-4,7H2
InChIKeyTYRMVWCEQUFGLF-UHFFFAOYSA-N
XLogP6.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-chloro-2-(cyclopentylmethyl)phenyl]hydrazine
CID 118042898
3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one
CID 118043030
N-(6-chloro-4-oxoquinazolin-3-yl)-3-cyclopentylpropanamide
CID 17471712
8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 144834164
8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one
CID 118042790
1-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethoxy)indazole-3-carboxylic acid
CID 66888757
7-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-one
CID 34093322
5-chloro-2-(cyclohexylmethyl)aniline
CID 105481516
2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
CID 18002167
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042988
4-[(2,5-dichlorophenyl)methyl]cyclohexan-1-one
CID 83261963
7-chloro-4-(cyclohexylmethyl)quinoline
CID 122374976

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one (CID 122550379) is 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one is O=c1c2cc(OC(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCCC1.
What is the InChIKey of 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is TYRMVWCEQUFGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c22-14-6-5-13(7-12-3-1-2-4-12)18(8-14)28-29-11-27-19-16(20(29)30)9-15(10-17(19)23)31-21(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-(trifluoromethoxy)quinazolin-4-one?
8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 472.29 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[5-chloro-2-(cyclopentylmethyl)anilino]-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 122550379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).