2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide

C22H27F3N2O3 — CID 123847765

IUPAC2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide
SMILESCC(O)c1ccc(-c2ccc(C(OC(C)(C)NC(=O)C(F)F)C(C)CF)cc2)cn1
InChIInChI=1S/C22H27F3N2O3/c1-13(11-23)19(30-22(3,4)27-21(29)20(24)25)16-7-5-15(6-8-16)17-9-10-18(14(2)28)26-12-17/h5-10,12-14,19-20,28H,11H2,1-4H3,(H,27,29)
InChIKeyUGXKYPMDWKZKPC-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.58
Rot. Bonds9

About 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide

2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide (PubChem CID 123847765) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide
PubChem CID123847765
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide
SMILESCC(O)c1ccc(-c2ccc(C(OC(C)(C)NC(=O)C(F)F)C(C)CF)cc2)cn1
InChIInChI=1S/C22H27F3N2O3/c1-13(11-23)19(30-22(3,4)27-21(29)20(24)25)16-7-5-15(6-8-16)17-9-10-18(14(2)28)26-12-17/h5-10,12-14,19-20,28H,11H2,1-4H3,(H,27,29)
InChIKeyUGXKYPMDWKZKPC-UHFFFAOYSA-N
XLogP4.58
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 86695448
N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 151616686
N-[(1R,2S)-1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123409203
N-[1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123996593
N-[1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123257820
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123653877
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123536863
N-[1-[4-[6-(3-aminopropanoyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123922562
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 162396830
(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium
CID 123889298
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074490

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide (CID 123847765) is 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide is CC(O)c1ccc(-c2ccc(C(OC(C)(C)NC(=O)C(F)F)C(C)CF)cc2)cn1.
What is the InChIKey of 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide?
The InChIKey is UGXKYPMDWKZKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-13(11-23)19(30-22(3,4)27-21(29)20(24)25)16-7-5-15(6-8-16)17-9-10-18(14(2)28)26-12-17/h5-10,12-14,19-20,28H,11H2,1-4H3,(H,27,29).
What are the key properties of 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide?
2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide has a molecular weight of 424.46 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[3-fluoro-1-[4-[6-(1-hydroxyethyl)-3-pyridinyl]phenyl]-2-methylpropoxy]propan-2-yl]acetamide is sourced from PubChem (CID 123847765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).