4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

C34H38F5N3O4 — CID 58938036

IUPAC4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESO=C(OCCCC(F)(F)C(F)(F)F)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C34H38F5N3O4/c35-33(36,34(37,38)39)16-8-22-46-31(43)28-13-7-14-29(25-28)40-32(44)42(19-18-41-20-23-45-24-21-41)17-15-30(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-7,9-14,25,30H,8,15-24H2,(H,40,44)
InChIKeyNBMYDFZOWOQBQJ-UHFFFAOYSA-N
MW647.69 g/mol
LogP7.21
Rot. Bonds14

About 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 58938036) has the molecular formula C34H38F5N3O4 and a molecular weight of 647.69 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID58938036
Molecular FormulaC34H38F5N3O4
Molecular Weight647.69 g/mol
Exact Mass647.28
IUPAC Name4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESO=C(OCCCC(F)(F)C(F)(F)F)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C34H38F5N3O4/c35-33(36,34(37,38)39)16-8-22-46-31(43)28-13-7-14-29(25-28)40-32(44)42(19-18-41-20-23-45-24-21-41)17-15-30(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-7,9-14,25,30H,8,15-24H2,(H,40,44)
InChIKeyNBMYDFZOWOQBQJ-UHFFFAOYSA-N
XLogP7.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 58938036) is 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is O=C(OCCCC(F)(F)C(F)(F)F)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is NBMYDFZOWOQBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F5N3O4/c35-33(36,34(37,38)39)16-8-22-46-31(43)28-13-7-14-29(25-28)40-32(44)42(19-18-41-20-23-45-24-21-41)17-15-30(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-7,9-14,25,30H,8,15-24H2,(H,40,44).
What are the key properties of 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 647.69 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 58938036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).