2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide

C31H30F6N6O — CID 162571351

About 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide

2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide (PubChem CID 162571351) has the molecular formula C31H30F6N6O and a molecular weight of 616.61 g/mol. Its IUPAC name is 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide
• PubChem CID: 162571351
• Molecular Formula: C31H30F6N6O
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.24
• IUPAC Name: 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide
• SMILES: CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(N=C3CCC(C)CC3)nc12
• InChI: InChI=1S/C31H30F6N6O/c1-4-18-11-20(12-21-16-38-29(41-28(18)21)39-23-8-5-17(2)6-9-23)25-15-26(42-43(25)3)40-27(44)14-19-13-22(30(32,33)34)7-10-24(19)31(35,36)37/h7,10-13,15-17H,4-6,8-9,14H2,1-3H3,(H,40,42,44)/b39-23-
• InChIKey: HLWNZHRIXMGBKH-KDHRXPGNSA-N
• XLogP: 8.09
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide?

The IUPAC name of 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide (CID 162571351) is 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide.

What is the SMILES notation for 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide?

The canonical SMILES for 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(N=C3CCC(C)CC3)nc12.

What is the InChIKey of 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide?

The InChIKey is HLWNZHRIXMGBKH-KDHRXPGNSA-N. The full InChI is InChI=1S/C31H30F6N6O/c1-4-18-11-20(12-21-16-38-29(41-28(18)21)39-23-8-5-17(2)6-9-23)25-15-26(42-43(25)3)40-27(44)14-19-13-22(30(32,33)34)7-10-24(19)31(35,36)37/h7,10-13,15-17H,4-6,8-9,14H2,1-3H3,(H,40,42,44)/b39-23-.

What are the key properties of 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide?

2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide has a molecular weight of 616.61 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 162571351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).