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

C29H32F3N3O4S — CID 16737836

IUPAC1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32F3N3O4S/c30-29(31,32)40(37,38)26-13-7-12-25(22-26)33-28(36)35(17-16-34-18-20-39-21-19-34)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)
InChIKeyILQQWUCQUBIKFU-UHFFFAOYSA-N
MW575.65 g/mol
LogP5.37
Rot. Bonds10

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

1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea (PubChem CID 16737836) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea
PubChem CID16737836
Molecular FormulaC29H32F3N3O4S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32F3N3O4S/c30-29(31,32)40(37,38)26-13-7-12-25(22-26)33-28(36)35(17-16-34-18-20-39-21-19-34)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)
InChIKeyILQQWUCQUBIKFU-UHFFFAOYSA-N
XLogP5.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea (CID 16737836) is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea is O=C(Nc1cccc(S(=O)(=O)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-(trifluoromethylsulfonyl)phenyl]urea?
The InChIKey is ILQQWUCQUBIKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c30-29(31,32)40(37,38)26-13-7-12-25(22-26)33-28(36)35(17-16-34-18-20-39-21-19-34)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-(trifluoromethylsulfonyl)phenyl]urea?
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea has a molecular weight of 575.65 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]urea is sourced from PubChem (CID 16737836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).