2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one

C26H26F3NO2 — CID 59153418

IUPAC2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
SMILESO=C(CCc1ccc(F)cc1)C(COC(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26F3NO2/c27-23-14-11-20(12-15-23)13-16-25(31)24(19-32-26(28)29)30(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-12,14-15,24,26H,13,16-19H2
InChIKeyPETIUJXFQXNTIU-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.64
Rot. Bonds12

About 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one

2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one (PubChem CID 59153418) has the molecular formula C26H26F3NO2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
PubChem CID59153418
Molecular FormulaC26H26F3NO2
Molecular Weight441.49 g/mol
Exact Mass441.19
IUPAC Name2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
SMILESO=C(CCc1ccc(F)cc1)C(COC(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26F3NO2/c27-23-14-11-20(12-15-23)13-16-25(31)24(19-32-26(28)29)30(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-12,14-15,24,26H,13,16-19H2
InChIKeyPETIUJXFQXNTIU-UHFFFAOYSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
3-(4-Fluorophenyl)-4-(phenylmethyl)-2-morpholinone
CID 9882301
(3S)-4-Benzyl-3-(4-fluorophenyl)morpholin-2-one
CID 10891424
Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
Methyl 2-(dibenzylamino)-3-(3-fluorophenyl)propanoate
CID 72707699
tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate
CID 122398606
Methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)-3-phenylpropanoate
CID 129750716
3-(4-Fluoro)phenyl-4-benzyl-2-morpholinone
CID 129827825
Methyl 2-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 134946687
tert-butyl (2R,3S)-2-(dibenzylamino)-3-fluoro-3-phenylpropanoate
CID 168304878
tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-phenylpropanoate
CID 168304879

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
The IUPAC name of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one (CID 59153418) is 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one.
What is the SMILES notation for 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
The canonical SMILES for 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one is O=C(CCc1ccc(F)cc1)C(COC(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
The InChIKey is PETIUJXFQXNTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2/c27-23-14-11-20(12-15-23)13-16-25(31)24(19-32-26(28)29)30(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-12,14-15,24,26H,13,16-19H2.
What are the key properties of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one?
2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one has a molecular weight of 441.49 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 59153418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).