6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one

C22H13ClF5N3O2 — CID 58439316

IUPAC6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncc(CCl)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H13ClF5N3O2/c23-8-12-5-17(22(26,27)28)21(29-9-12)33-15-3-4-19-16(7-15)20(32)30-11-31(19)10-13-1-2-14(24)6-18(13)25/h1-7,9,11H,8,10H2
InChIKeyRCPZKYRSFWJYQH-UHFFFAOYSA-N
MW481.81 g/mol
LogP5.67
Rot. Bonds5

About 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one

6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one (PubChem CID 58439316) has the molecular formula C22H13ClF5N3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
PubChem CID58439316
Molecular FormulaC22H13ClF5N3O2
Molecular Weight481.81 g/mol
Exact Mass481.06
IUPAC Name6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncc(CCl)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H13ClF5N3O2/c23-8-12-5-17(22(26,27)28)21(29-9-12)33-15-3-4-19-16(7-15)20(32)30-11-31(19)10-13-1-2-14(24)6-18(13)25/h1-7,9,11H,8,10H2
InChIKeyRCPZKYRSFWJYQH-UHFFFAOYSA-N
XLogP5.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439380
2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 158618148
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439463
1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 158929016
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide
CID 71581438
6-[(5-amino-2-pyridinyl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439521
6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carboxylic acid
CID 58439464

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one (CID 58439316) is 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncc(CCl)cc3C(F)(F)F)cc12.
What is the InChIKey of 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one?
The InChIKey is RCPZKYRSFWJYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N3O2/c23-8-12-5-17(22(26,27)28)21(29-9-12)33-15-3-4-19-16(7-15)20(32)30-11-31(19)10-13-1-2-14(24)6-18(13)25/h1-7,9,11H,8,10H2.
What are the key properties of 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one?
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one has a molecular weight of 481.81 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 58439316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).