3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea

C28H33F5N4O2 — CID 59681067

About 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea

3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 59681067) has the molecular formula C28H33F5N4O2 and a molecular weight of 552.59 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
• PubChem CID: 59681067
• Molecular Formula: C28H33F5N4O2
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
• SMILES: CN1CCN(CCCN(C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CC[C@]3(c4cccc(OC(F)(F)F)c4)C[C@H]23)CC1
• InChI: InChI=1S/C28H33F5N4O2/c1-35-12-14-36(15-13-35)10-3-11-37(26(38)34-20-6-7-23(29)24(30)17-20)25-8-9-27(18-22(25)27)19-4-2-5-21(16-19)39-28(31,32)33/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,34,38)/t22-,25-,27-/m1/s1
• InChIKey: ZXGWLMZPSZOARG-AVPJRLCVSA-N
• XLogP: 5.46
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea?

The IUPAC name of 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea (CID 59681067) is 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea.

What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea?

The canonical SMILES for 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CC[C@]3(c4cccc(OC(F)(F)F)c4)C[C@H]23)CC1.

What is the InChIKey of 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea?

The InChIKey is ZXGWLMZPSZOARG-AVPJRLCVSA-N. The full InChI is InChI=1S/C28H33F5N4O2/c1-35-12-14-36(15-13-35)10-3-11-37(26(38)34-20-6-7-23(29)24(30)17-20)25-8-9-27(18-22(25)27)19-4-2-5-21(16-19)39-28(31,32)33/h2,4-7,16-17,22,25H,3,8-15,18H2,1H3,(H,34,38)/t22-,25-,27-/m1/s1.

What are the key properties of 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea?

3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 552.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 59681067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).