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

C29H32F3N3O2S — CID 16737652

IUPAC1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32F3N3O2S/c30-29(31,32)38-26-13-7-12-25(22-26)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)
InChIKeyCJAXIIMEGYPJRF-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.69
Rot. Bonds10

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

1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 16737652) has the molecular formula C29H32F3N3O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID16737652
Molecular FormulaC29H32F3N3O2S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32F3N3O2S/c30-29(31,32)38-26-13-7-12-25(22-26)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)
InChIKeyCJAXIIMEGYPJRF-UHFFFAOYSA-N
XLogP6.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 16737652) is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cccc(SC(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-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is CJAXIIMEGYPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2S/c30-29(31,32)38-26-13-7-12-25(22-26)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-(trifluoromethylsulfanyl)phenyl]urea?
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 543.66 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 16737652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).