N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide

C22H27F2NO3 — CID 123840907

IUPACN-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide
SMILESCC(CCOCc1ccccc1)C(=O)N(Cc1ccccc1)C(CO)C(F)F
InChIInChI=1S/C22H27F2NO3/c1-17(12-13-28-16-19-10-6-3-7-11-19)22(27)25(20(15-26)21(23)24)14-18-8-4-2-5-9-18/h2-11,17,20-21,26H,12-16H2,1H3
InChIKeyPSTLSDCBDXWCIZ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.88
Rot. Bonds11

About N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide

N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide (PubChem CID 123840907) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide
PubChem CID123840907
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC NameN-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide
SMILESCC(CCOCc1ccccc1)C(=O)N(Cc1ccccc1)C(CO)C(F)F
InChIInChI=1S/C22H27F2NO3/c1-17(12-13-28-16-19-10-6-3-7-11-19)22(27)25(20(15-26)21(23)24)14-18-8-4-2-5-9-18/h2-11,17,20-21,26H,12-16H2,1H3
InChIKeyPSTLSDCBDXWCIZ-UHFFFAOYSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
(3R)-N,N-diethyl-3-(hydroxymethyl)-4-phenylmethoxybutanamide
CID 44313385
(3S)-N-benzyl-3-(hydroxymethyl)-4-phenylmethoxybutanamide
CID 44313641
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524
2,2,2-trifluoro-N-[methoxy(phenyl)methyl]-N-(2-phenylethyl)acetamide
CID 5198567
(3R,4R)-3-methyl-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 102376897
1-[(1S,2R)-2-(4-fluorophenyl)-1-phenyl-2-propoxyethyl]pyrrolidin-2-one
CID 12003586
1-[(1R,2S)-2-(4-fluorophenyl)-1-phenyl-2-propoxyethyl]pyrrolidin-2-one
CID 12003587
1-[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone
CID 19379373
(2R,4S,5S)-5-amino-6-[(3,5-difluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methylhexanamide
CID 45277394

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide?
The IUPAC name of N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide (CID 123840907) is N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide.
What is the SMILES notation for N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide?
The canonical SMILES for N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide is CC(CCOCc1ccccc1)C(=O)N(Cc1ccccc1)C(CO)C(F)F.
What is the InChIKey of N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide?
The InChIKey is PSTLSDCBDXWCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-17(12-13-28-16-19-10-6-3-7-11-19)22(27)25(20(15-26)21(23)24)14-18-8-4-2-5-9-18/h2-11,17,20-21,26H,12-16H2,1H3.
What are the key properties of N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide?
N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide has a molecular weight of 391.46 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-difluoro-3-hydroxypropan-2-yl)-2-methyl-4-phenylmethoxybutanamide is sourced from PubChem (CID 123840907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).