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

C30H38F4N4O2 — CID 142251143

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

benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea (PubChem CID 142251143) has the molecular formula C30H38F4N4O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea.

Molecular Properties

• Compound Name: benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
• PubChem CID: 142251143
• Molecular Formula: C30H38F4N4O2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.29
• IUPAC Name: benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
• SMILES: CC.CC1C2CCC(N(CCN3CCC(O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C12.N#Cc1ccccc1
• InChI: InChI=1S/C21H27F4N3O2.C7H5N.C2H6/c1-12-15-3-5-18(19(12)15)28(9-8-27-7-6-14(29)11-27)20(30)26-13-2-4-17(22)16(10-13)21(23,24)25;8-6-7-4-2-1-3-5-7;1-2/h2,4,10,12,14-15,18-19,29H,3,5-9,11H2,1H3,(H,26,30);1-5H;1-2H3
• InChIKey: IWCHINBMUYKHPJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea (CID 142251143) is benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea.

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

The canonical SMILES for benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea is CC.CC1C2CCC(N(CCN3CCC(O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C12.N#Cc1ccccc1.

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

The InChIKey is IWCHINBMUYKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N3O2.C7H5N.C2H6/c1-12-15-3-5-18(19(12)15)28(9-8-27-7-6-14(29)11-27)20(30)26-13-2-4-17(22)16(10-13)21(23,24)25;8-6-7-4-2-1-3-5-7;1-2/h2,4,10,12,14-15,18-19,29H,3,5-9,11H2,1H3,(H,26,30);1-5H;1-2H3.

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

benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea has a molecular weight of 562.65 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea is sourced from PubChem (CID 142251143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).