1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea

C35H36F3N3O3 — CID 59425541

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C35H36F3N3O3/c36-35(37,38)24-11-7-22(8-12-24)32-30-16-15-29(44-28-17-19-43-20-18-28)21-31(30)41(27-5-2-6-27)33(32)23-9-13-26(14-10-23)40-34(42)39-25-3-1-4-25/h7-16,21,25,27-28H,1-6,17-20H2,(H2,39,40,42)
InChIKeyOETIXBOYGDBTRY-UHFFFAOYSA-N
MW603.69 g/mol
LogP8.95
Rot. Bonds7

About 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea (PubChem CID 59425541) has the molecular formula C35H36F3N3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea
PubChem CID59425541
Molecular FormulaC35H36F3N3O3
Molecular Weight603.69 g/mol
Exact Mass603.27
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C35H36F3N3O3/c36-35(37,38)24-11-7-22(8-12-24)32-30-16-15-29(44-28-17-19-43-20-18-28)21-31(30)41(27-5-2-6-27)33(32)23-9-13-26(14-10-23)40-34(42)39-25-3-1-4-25/h7-16,21,25,27-28H,1-6,17-20H2,(H2,39,40,42)
InChIKeyOETIXBOYGDBTRY-UHFFFAOYSA-N
XLogP8.95
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea (CID 59425541) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea is O=C(Nc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea?
The InChIKey is OETIXBOYGDBTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3/c36-35(37,38)24-11-7-22(8-12-24)32-30-16-15-29(44-28-17-19-43-20-18-28)21-31(30)41(27-5-2-6-27)33(32)23-9-13-26(14-10-23)40-34(42)39-25-3-1-4-25/h7-16,21,25,27-28H,1-6,17-20H2,(H2,39,40,42).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea has a molecular weight of 603.69 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]urea is sourced from PubChem (CID 59425541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).