N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

C16H14BrCl2FN2O2 — CID 88924293

IUPACN-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(Br)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C16H14BrCl2FN2O2/c17-13-6-5-11(8-21-13)9-1-3-10(4-2-9)14(23)12(7-20)22-16(24)15(18)19/h1-6,8,12,14-15,23H,7H2,(H,22,24)
InChIKeyIJVCCIXNIGIYRG-UHFFFAOYSA-N
MW436.11 g/mol
LogP3.80
Rot. Bonds6

About N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (PubChem CID 88924293) has the molecular formula C16H14BrCl2FN2O2 and a molecular weight of 436.11 g/mol. Its IUPAC name is N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
PubChem CID88924293
Molecular FormulaC16H14BrCl2FN2O2
Molecular Weight436.11 g/mol
Exact Mass433.96
IUPAC NameN-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(Br)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C16H14BrCl2FN2O2/c17-13-6-5-11(8-21-13)9-1-3-10(4-2-9)14(23)12(7-20)22-16(24)15(18)19/h1-6,8,12,14-15,23H,7H2,(H,22,24)
InChIKeyIJVCCIXNIGIYRG-UHFFFAOYSA-N
XLogP3.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.11
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123506839
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
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-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
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-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 86695391
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-2-ylphenyl)propan-2-yl]acetamide
CID 58631087
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The IUPAC name of N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (CID 88924293) is N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The canonical SMILES for N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is O=C(NC(CF)C(O)c1ccc(-c2ccc(Br)nc2)cc1)C(Cl)Cl.
What is the InChIKey of N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The InChIKey is IJVCCIXNIGIYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2FN2O2/c17-13-6-5-11(8-21-13)9-1-3-10(4-2-9)14(23)12(7-20)22-16(24)15(18)19/h1-6,8,12,14-15,23H,7H2,(H,22,24).
What are the key properties of N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide has a molecular weight of 436.11 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 88924293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).