1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C26H31F3N4O — CID 162610269

About 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 162610269) has the molecular formula C26H31F3N4O and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 162610269
• Molecular Formula: C26H31F3N4O
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.24
• IUPAC Name: 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: C/C(=C\C#N)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C26H31F3N4O/c1-17(2)15-33(16-18(3)4)24-11-6-20(19(5)12-13-30)14-23(24)32-25(34)31-22-9-7-21(8-10-22)26(27,28)29/h6-12,14,17-18H,15-16H2,1-5H3,(H2,31,32,34)/b19-12+
• InChIKey: UBHBZVATVFSHIU-XDHOZWIPSA-N
• XLogP: 7.39
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 162610269) is 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is C/C(=C\C#N)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is UBHBZVATVFSHIU-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H31F3N4O/c1-17(2)15-33(16-18(3)4)24-11-6-20(19(5)12-13-30)14-23(24)32-25(34)31-22-9-7-21(8-10-22)26(27,28)29/h6-12,14,17-18H,15-16H2,1-5H3,(H2,31,32,34)/b19-12+.

What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 472.56 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162610269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).