1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C29H33F4N5O — CID 52948857

About 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 52948857) has the molecular formula C29H33F4N5O and a molecular weight of 543.61 g/mol. Its IUPAC name is 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• PubChem CID: 52948857
• Molecular Formula: C29H33F4N5O
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.26
• IUPAC Name: 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• SMILES: CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1
• InChI: InChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39)
• InChIKey: QXIJKQBZACKAMG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 62.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The IUPAC name of 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 52948857) is 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

What is the SMILES notation for 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The canonical SMILES for 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1.

What is the InChIKey of 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The InChIKey is QXIJKQBZACKAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39).

What are the key properties of 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 543.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 52948857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).