1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea

C26H36F4N4O — CID 142251312

About 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea

1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea (PubChem CID 142251312) has the molecular formula C26H36F4N4O and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
• PubChem CID: 142251312
• Molecular Formula: C26H36F4N4O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.28
• IUPAC Name: 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
• SMILES: CC1C2CCC(N(CCN3CCN(CC4CCC4)CC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C12
• InChI: InChI=1S/C26H36F4N4O/c1-17-20-6-8-23(24(17)20)34(14-13-32-9-11-33(12-10-32)16-18-3-2-4-18)25(35)31-19-5-7-22(27)21(15-19)26(28,29)30/h5,7,15,17-18,20,23-24H,2-4,6,8-14,16H2,1H3,(H,31,35)
• InChIKey: RFGCRKPHKYMQCN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

The IUPAC name of 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea (CID 142251312) is 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea.

What is the SMILES notation for 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

The canonical SMILES for 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea is CC1C2CCC(N(CCN3CCN(CC4CCC4)CC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C12.

What is the InChIKey of 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

The InChIKey is RFGCRKPHKYMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4N4O/c1-17-20-6-8-23(24(17)20)34(14-13-32-9-11-33(12-10-32)16-18-3-2-4-18)25(35)31-19-5-7-22(27)21(15-19)26(28,29)30/h5,7,15,17-18,20,23-24H,2-4,6,8-14,16H2,1H3,(H,31,35).

What are the key properties of 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea has a molecular weight of 496.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea is sourced from PubChem (CID 142251312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).