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1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C25H20F5N3O2 — CID 142502649

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2F)C(=O)N1C
InChIInChI=1S/C25H20F5N3O2/c1-13-16-7-6-14(24(34)31-11-17-21(29)9-15(26)10-22(17)30)8-23(16)33(25(35)32(13)2)12-18-19(27)4-3-5-20(18)28/h3-10,13H,11-12H2,1-2H3,(H,31,34)
InChIKeyVIBVLBLXIXHCGS-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.45
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 142502649) has the molecular formula C25H20F5N3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID142502649
Molecular FormulaC25H20F5N3O2
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2F)C(=O)N1C
InChIInChI=1S/C25H20F5N3O2/c1-13-16-7-6-14(24(34)31-11-17-21(29)9-15(26)10-22(17)30)8-23(16)33(25(35)32(13)2)12-18-19(27)4-3-5-20(18)28/h3-10,13H,11-12H2,1-2H3,(H,31,34)
InChIKeyVIBVLBLXIXHCGS-UHFFFAOYSA-N
XLogP5.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 142502649) is 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is CC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2F)C(=O)N1C.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is VIBVLBLXIXHCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O2/c1-13-16-7-6-14(24(34)31-11-17-21(29)9-15(26)10-22(17)30)8-23(16)33(25(35)32(13)2)12-18-19(27)4-3-5-20(18)28/h3-10,13H,11-12H2,1-2H3,(H,31,34).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 489.44 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 142502649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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