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

C29H32F3N3O2 — CID 16737985

IUPAC1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-7-13-26(22-25)33-28(36)35(17-16-34-18-20-37-21-19-34)15-14-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,22,27H,14-21H2,(H,33,36)
InChIKeyBCQXCKNAKLFIAU-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.09
Rot. Bonds9

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

1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 16737985) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID16737985
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-7-13-26(22-25)33-28(36)35(17-16-34-18-20-37-21-19-34)15-14-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,22,27H,14-21H2,(H,33,36)
InChIKeyBCQXCKNAKLFIAU-UHFFFAOYSA-N
XLogP6.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 16737985) is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BCQXCKNAKLFIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-7-13-26(22-25)33-28(36)35(17-16-34-18-20-37-21-19-34)15-14-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,22,27H,14-21H2,(H,33,36).
What are the key properties of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 511.59 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16737985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).