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

C33H41F4N5O — CID 142251311

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

benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 142251311) has the molecular formula C33H41F4N5O and a molecular weight of 599.72 g/mol. Its IUPAC name is benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

• Compound Name: benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea
• PubChem CID: 142251311
• Molecular Formula: C33H41F4N5O
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.32
• IUPAC Name: benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-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.N#Cc1ccccc1
• InChI: InChI=1S/C26H36F4N4O.C7H5N/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;8-6-7-4-2-1-3-5-7/h5,7,15,17-18,20,23-24H,2-4,6,8-14,16H2,1H3,(H,31,35);1-5H
• InChIKey: CCXBMSWUYIFLLV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 62.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea (CID 142251311) is benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea.

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

The canonical SMILES for benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-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.N#Cc1ccccc1.

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

The InChIKey is CCXBMSWUYIFLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4N4O.C7H5N/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;8-6-7-4-2-1-3-5-7/h5,7,15,17-18,20,23-24H,2-4,6,8-14,16H2,1H3,(H,31,35);1-5H.

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

benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 599.72 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;1-[2-[4-(cyclobutylmethyl)piperazin-1-yl]ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(6S)-6-methyl-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 142251311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).