4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide

C27H27F3N4O2 — CID 123880625

About 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide

4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide (PubChem CID 123880625) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide
• PubChem CID: 123880625
• Molecular Formula: C27H27F3N4O2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.21
• IUPAC Name: 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide
• SMILES: CCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(C)CCC2)C1c1ccc(C#N)cc1C
• InChI: InChI=1S/C27H27F3N4O2/c1-4-32-25(35)34-24(21-12-11-18(15-31)13-17(21)3)23-16(2)7-5-10-22(23)33(26(34)36)20-9-6-8-19(14-20)27(28,29)30/h6,8-9,11-14,16,24H,4-5,7,10H2,1-3H3,(H,32,35)
• InChIKey: KYINLFYYIUROFV-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide?

The IUPAC name of 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide (CID 123880625) is 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide.

What is the SMILES notation for 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide?

The canonical SMILES for 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide is CCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(C)CCC2)C1c1ccc(C#N)cc1C.

What is the InChIKey of 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide?

The InChIKey is KYINLFYYIUROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-4-32-25(35)34-24(21-12-11-18(15-31)13-17(21)3)23-16(2)7-5-10-22(23)33(26(34)36)20-9-6-8-19(14-20)27(28,29)30/h6,8-9,11-14,16,24H,4-5,7,10H2,1-3H3,(H,32,35).

What are the key properties of 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide?

4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide is sourced from PubChem (CID 123880625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).