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

C32H33F3N4O4 — CID 59425570

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(-c3nc(C(F)(F)F)co3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)27-18-42-30(38-27)28-25-12-11-24(43-23-13-15-41-16-14-23)17-26(25)39(22-5-2-6-22)29(28)19-7-9-21(10-8-19)37-31(40)36-20-3-1-4-20/h7-12,17-18,20,22-23H,1-6,13-16H2,(H2,36,37,40)
InChIKeyNXALOPGFRYBLFY-UHFFFAOYSA-N
MW594.63 g/mol
LogP7.94
Rot. Bonds7

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

1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea (PubChem CID 59425570) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea
PubChem CID59425570
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(-c3nc(C(F)(F)F)co3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)27-18-42-30(38-27)28-25-12-11-24(43-23-13-15-41-16-14-23)17-26(25)39(22-5-2-6-22)29(28)19-7-9-21(10-8-19)37-31(40)36-20-3-1-4-20/h7-12,17-18,20,22-23H,1-6,13-16H2,(H2,36,37,40)
InChIKeyNXALOPGFRYBLFY-UHFFFAOYSA-N
XLogP7.94
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea (CID 59425570) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea is O=C(Nc1ccc(-c2c(-c3nc(C(F)(F)F)co3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
The InChIKey is NXALOPGFRYBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c33-32(34,35)27-18-42-30(38-27)28-25-12-11-24(43-23-13-15-41-16-14-23)17-26(25)39(22-5-2-6-22)29(28)19-7-9-21(10-8-19)37-31(40)36-20-3-1-4-20/h7-12,17-18,20,22-23H,1-6,13-16H2,(H2,36,37,40).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea has a molecular weight of 594.63 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea is sourced from PubChem (CID 59425570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).