3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C28H36ClFN4O — CID 11698964

About 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11698964) has the molecular formula C28H36ClFN4O and a molecular weight of 499.07 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• PubChem CID: 11698964
• Molecular Formula: C28H36ClFN4O
• Molecular Weight: 499.07 g/mol
• Exact Mass: 498.26
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• SMILES: Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
• InChI: InChI=1S/C28H36ClFN4O/c1-20-5-3-6-21(17-20)28-10-9-26(23(28)19-28)34(12-4-11-33-15-13-32(2)14-16-33)27(35)31-22-7-8-25(30)24(29)18-22/h3,5-8,17-18,23,26H,4,9-16,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1
• InChIKey: XXDNNAGREZBRMJ-KODFZCBSSA-N
• XLogP: 5.38
• 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	499.07
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11698964) is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

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

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1.

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

The InChIKey is XXDNNAGREZBRMJ-KODFZCBSSA-N. The full InChI is InChI=1S/C28H36ClFN4O/c1-20-5-3-6-21(17-20)28-10-9-26(23(28)19-28)34(12-4-11-33-15-13-32(2)14-16-33)27(35)31-22-7-8-25(30)24(29)18-22/h3,5-8,17-18,23,26H,4,9-16,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1.

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

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 499.07 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-methylphenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11698964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).