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

C25H22F3N3O2 — CID 142502636

IUPAC1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C25H22F3N3O2/c1-15-19-9-8-17(24(32)29-13-20-21(27)11-18(26)12-22(20)28)10-23(19)31(25(33)30(15)2)14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3,(H,29,32)
InChIKeyDWYLERAKMBMYAE-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.17
Rot. Bonds5

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

1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 142502636) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID142502636
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C25H22F3N3O2/c1-15-19-9-8-17(24(32)29-13-20-21(27)11-18(26)12-22(20)28)10-23(19)31(25(33)30(15)2)14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3,(H,29,32)
InChIKeyDWYLERAKMBMYAE-UHFFFAOYSA-N
XLogP5.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 142502636) is 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-benzyl-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(Cc2ccccc2)C(=O)N1C.
What is the InChIKey of 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is DWYLERAKMBMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-15-19-9-8-17(24(32)29-13-20-21(27)11-18(26)12-22(20)28)10-23(19)31(25(33)30(15)2)14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 142502636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).