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

C26H25F4NO2 — CID 59153424

IUPAC2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one
SMILESO=C(CCc1ccc(F)c(F)c1)C(COC(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H25F4NO2/c27-22-13-11-19(15-23(22)28)12-14-25(32)24(18-33-26(29)30)31(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-11,13,15,24,26H,12,14,16-18H2
InChIKeyKYUHFZHAWMCVFY-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.78
Rot. Bonds12

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

2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one (PubChem CID 59153424) has the molecular formula C26H25F4NO2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one
PubChem CID59153424
Molecular FormulaC26H25F4NO2
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC Name2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one
SMILESO=C(CCc1ccc(F)c(F)c1)C(COC(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H25F4NO2/c27-22-13-11-19(15-23(22)28)12-14-25(32)24(18-33-26(29)30)31(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-11,13,15,24,26H,12,14,16-18H2
InChIKeyKYUHFZHAWMCVFY-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.78
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
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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
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
Methyl 2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propanoate
CID 176425541
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
CID 11132487
Methyl 2-(dibenzylamino)-3-phenylpropanoate
CID 21993072

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one?
The IUPAC name of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one (CID 59153424) is 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one.
What is the SMILES notation for 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one?
The canonical SMILES for 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one is O=C(CCc1ccc(F)c(F)c1)C(COC(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one?
The InChIKey is KYUHFZHAWMCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO2/c27-22-13-11-19(15-23(22)28)12-14-25(32)24(18-33-26(29)30)31(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-11,13,15,24,26H,12,14,16-18H2.
What are the key properties of 2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one?
2-(dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one has a molecular weight of 459.48 g/mol, XLogP of 5.78, 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-(3,4-difluorophenyl)pentan-3-one is sourced from PubChem (CID 59153424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).