2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide

C19H18Cl2F2N2O3 — CID 123506839

IUPAC2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(C3(F)COC3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C19H18Cl2F2N2O3/c20-17(21)18(27)25-14(7-22)16(26)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(23)9-28-10-19/h1-6,8,14,16-17,26H,7,9-10H2,(H,25,27)
InChIKeyQRLFLZQOUPNCNE-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.23
Rot. Bonds7

About 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 123506839) has the molecular formula C19H18Cl2F2N2O3 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID123506839
Molecular FormulaC19H18Cl2F2N2O3
Molecular Weight431.27 g/mol
Exact Mass430.07
IUPAC Name2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(C3(F)COC3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C19H18Cl2F2N2O3/c20-17(21)18(27)25-14(7-22)16(26)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(23)9-28-10-19/h1-6,8,14,16-17,26H,7,9-10H2,(H,25,27)
InChIKeyQRLFLZQOUPNCNE-UHFFFAOYSA-N
XLogP3.23
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 118549099
N-[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 78164063
2,2-difluoro-N-[3-fluoro-1-[4-[6-(3-fluoroazetidin-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123441816
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074936
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide
CID 71735613
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123653877
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 90074791
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
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide (CID 123506839) is 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide is O=C(NC(CF)C(O)c1ccc(-c2ccc(C3(F)COC3)nc2)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is QRLFLZQOUPNCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2N2O3/c20-17(21)18(27)25-14(7-22)16(26)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(23)9-28-10-19/h1-6,8,14,16-17,26H,7,9-10H2,(H,25,27).
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 431.27 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 123506839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).