1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea

C22H29F4N3O2 — CID 142251175

IUPAC1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCCCN1CCOCC1)C1CCC2CC21
InChIInChI=1S/C22H29F4N3O2/c23-19-5-4-16(14-18(19)22(24,25)26)27-21(30)29(20-6-3-15-13-17(15)20)8-2-1-7-28-9-11-31-12-10-28/h4-5,14-15,17,20H,1-3,6-13H2,(H,27,30)
InChIKeyMGWNHEOYXLZYRG-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.59
Rot. Bonds7

About 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea

1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea (PubChem CID 142251175) has the molecular formula C22H29F4N3O2 and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea.

Molecular Properties

Compound Name1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
PubChem CID142251175
Molecular FormulaC22H29F4N3O2
Molecular Weight443.49 g/mol
Exact Mass443.22
IUPAC Name1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCCCN1CCOCC1)C1CCC2CC21
InChIInChI=1S/C22H29F4N3O2/c23-19-5-4-16(14-18(19)22(24,25)26)27-21(30)29(20-6-3-15-13-17(15)20)8-2-1-7-28-9-11-31-12-10-28/h4-5,14-15,17,20H,1-3,6-13H2,(H,27,30)
InChIKeyMGWNHEOYXLZYRG-UHFFFAOYSA-N
XLogP4.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea?
The IUPAC name of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea (CID 142251175) is 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea.
What is the SMILES notation for 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea?
The canonical SMILES for 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCCCN1CCOCC1)C1CCC2CC21.
What is the InChIKey of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea?
The InChIKey is MGWNHEOYXLZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N3O2/c23-19-5-4-16(14-18(19)22(24,25)26)27-21(30)29(20-6-3-15-13-17(15)20)8-2-1-7-28-9-11-31-12-10-28/h4-5,14-15,17,20H,1-3,6-13H2,(H,27,30).
What are the key properties of 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea?
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea has a molecular weight of 443.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea is sourced from PubChem (CID 142251175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).