1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol

C30H34F4N4O2 — CID 142154664

About 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol

1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol (PubChem CID 142154664) has the molecular formula C30H34F4N4O2 and a molecular weight of 558.62 g/mol. Its IUPAC name is 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol.

Molecular Properties

• Compound Name: 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol
• PubChem CID: 142154664
• Molecular Formula: C30H34F4N4O2
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.26
• IUPAC Name: 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol
• SMILES: C=C/C(=C\C=C/CC#N)c1ccc(N(CCN2CCCC2C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1.CO
• InChI: InChI=1S/C29H30F4N4O.CH4O/c1-3-22(9-5-4-6-16-34)23-10-13-25(14-11-23)37(19-18-36-17-7-8-21(36)2)28(38)35-24-12-15-27(30)26(20-24)29(31,32)33;1-2/h3-5,9-15,20-21H,1,6-8,17-19H2,2H3,(H,35,38);2H,1H3/b5-4-,22-9+
• InChIKey: WMSVOOWISWXKTO-NMBJWHEDSA-N
• XLogP: 7.02
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol?

The IUPAC name of 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol (CID 142154664) is 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol.

What is the SMILES notation for 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol?

The canonical SMILES for 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol is C=C/C(=C\C=C/CC#N)c1ccc(N(CCN2CCCC2C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1.CO.

What is the InChIKey of 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol?

The InChIKey is WMSVOOWISWXKTO-NMBJWHEDSA-N. The full InChI is InChI=1S/C29H30F4N4O.CH4O/c1-3-22(9-5-4-6-16-34)23-10-13-25(14-11-23)37(19-18-36-17-7-8-21(36)2)28(38)35-24-12-15-27(30)26(20-24)29(31,32)33;1-2/h3-5,9-15,20-21H,1,6-8,17-19H2,2H3,(H,35,38);2H,1H3/b5-4-,22-9+;.

What are the key properties of 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol?

1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol has a molecular weight of 558.62 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3E,5Z)-7-cyanohepta-1,3,5-trien-3-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpyrrolidin-1-yl)ethyl]urea;methanol is sourced from PubChem (CID 142154664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).