1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea

C31H37F4N5O — CID 10239907

About 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea (PubChem CID 10239907) has the molecular formula C31H37F4N5O and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea
• PubChem CID: 10239907
• Molecular Formula: C31H37F4N5O
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea
• SMILES: CC(C)CN1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
• InChI: InChI=1S/C31H37F4N5O/c1-21(2)20-39-12-10-38(11-13-39)14-15-40(29(41)37-24-6-7-27(32)25(17-24)31(33,34)35)28-8-9-30(18-26(28)30)23-5-3-4-22(16-23)19-36/h3-7,16-17,21,26,28H,8-15,18,20H2,1-2H3,(H,37,41)/t26-,28-,30-/m1/s1
• InChIKey: LMVPVMRVMHDAFR-YQKLYGQBSA-N
• XLogP: 5.94
• TPSA: 62.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea?

The IUPAC name of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea (CID 10239907) is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea is CC(C)CN1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1.

What is the InChIKey of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea?

The InChIKey is LMVPVMRVMHDAFR-YQKLYGQBSA-N. The full InChI is InChI=1S/C31H37F4N5O/c1-21(2)20-39-12-10-38(11-13-39)14-15-40(29(41)37-24-6-7-27(32)25(17-24)31(33,34)35)28-8-9-30(18-26(28)30)23-5-3-4-22(16-23)19-36/h3-7,16-17,21,26,28H,8-15,18,20H2,1-2H3,(H,37,41)/t26-,28-,30-/m1/s1.

What are the key properties of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea?

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea has a molecular weight of 571.66 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 10239907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).