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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
SMILESCC.CC1C2CCC(N(CCN3CCC(O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C12.N#Cc1ccccc1
InChIInChI=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
InChIKeyIWCHINBMUYKHPJ-UHFFFAOYSA-N
MW562.65 g/mol
LogP6.37
Rot. Bonds5

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 NameBenzonitrile;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 CID142251143
Molecular FormulaC30H38F4N4O2
Molecular Weight562.65 g/mol
Exact Mass562.29
IUPAC Namebenzonitrile;ethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
SMILESCC.CC1C2CCC(N(CCN3CCC(O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C12.N#Cc1ccccc1
InChIInChI=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
InChIKeyIWCHINBMUYKHPJ-UHFFFAOYSA-N
XLogP6.37
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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).

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