4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one

C21H20F6N2O2 — CID 25184223

IUPAC4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one
SMILESCCC1(c2ccc(F)cc2)c2c(ccc(F)c2F)N(CCOC)C(=O)N1CC(F)(F)F
InChIInChI=1S/C21H20F6N2O2/c1-3-20(13-4-6-14(22)7-5-13)17-16(9-8-15(23)18(17)24)28(10-11-31-2)19(30)29(20)12-21(25,26)27/h4-9H,3,10-12H2,1-2H3
InChIKeyPNPJMVIUKPATDC-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.21
Rot. Bonds6

About 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one

4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one (PubChem CID 25184223) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one
PubChem CID25184223
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one
SMILESCCC1(c2ccc(F)cc2)c2c(ccc(F)c2F)N(CCOC)C(=O)N1CC(F)(F)F
InChIInChI=1S/C21H20F6N2O2/c1-3-20(13-4-6-14(22)7-5-13)17-16(9-8-15(23)18(17)24)28(10-11-31-2)19(30)29(20)12-21(25,26)27/h4-9H,3,10-12H2,1-2H3
InChIKeyPNPJMVIUKPATDC-UHFFFAOYSA-N
XLogP5.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one?
The IUPAC name of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one (CID 25184223) is 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one.
What is the SMILES notation for 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one?
The canonical SMILES for 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one is CCC1(c2ccc(F)cc2)c2c(ccc(F)c2F)N(CCOC)C(=O)N1CC(F)(F)F.
What is the InChIKey of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one?
The InChIKey is PNPJMVIUKPATDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c1-3-20(13-4-6-14(22)7-5-13)17-16(9-8-15(23)18(17)24)28(10-11-31-2)19(30)29(20)12-21(25,26)27/h4-9H,3,10-12H2,1-2H3.
What are the key properties of 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one?
4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one has a molecular weight of 446.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one is sourced from PubChem (CID 25184223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).