3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C30H31F6N3O2 — CID 16737990

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C30H31F6N3O2/c31-29(32,33)24-19-25(30(34,35)36)21-26(20-24)37-28(40)39(14-13-38-15-17-41-18-16-38)12-11-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,27H,11-18H2,(H,37,40)
InChIKeyZWSXAWBLUDGALZ-UHFFFAOYSA-N
MW579.59 g/mol
LogP7.11
Rot. Bonds9

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 16737990) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID16737990
Molecular FormulaC30H31F6N3O2
Molecular Weight579.59 g/mol
Exact Mass579.23
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C30H31F6N3O2/c31-29(32,33)24-19-25(30(34,35)36)21-26(20-24)37-28(40)39(14-13-38-15-17-41-18-16-38)12-11-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,27H,11-18H2,(H,37,40)
InChIKeyZWSXAWBLUDGALZ-UHFFFAOYSA-N
XLogP7.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 16737990) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is ZWSXAWBLUDGALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c31-29(32,33)24-19-25(30(34,35)36)21-26(20-24)37-28(40)39(14-13-38-15-17-41-18-16-38)12-11-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,27H,11-18H2,(H,37,40).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 579.59 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 16737990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).