2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

C19H19Cl2FN2O4 — CID 118549099

IUPAC2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3(O)COC3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C19H19Cl2FN2O4/c20-17(21)18(26)24-14(7-22)16(25)12-3-1-11(2-4-12)13-5-6-15(23-8-13)19(27)9-28-10-19/h1-6,8,14,16-17,25,27H,7,9-10H2,(H,24,26)/t14-,16+/m1/s1
InChIKeyZRPAHYKHZZRSPB-ZBFHGGJFSA-N
MW429.28 g/mol
LogP2.26
Rot. Bonds7

About 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 118549099) has the molecular formula C19H19Cl2FN2O4 and a molecular weight of 429.28 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID118549099
Molecular FormulaC19H19Cl2FN2O4
Molecular Weight429.28 g/mol
Exact Mass428.07
IUPAC Name2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3(O)COC3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C19H19Cl2FN2O4/c20-17(21)18(26)24-14(7-22)16(25)12-3-1-11(2-4-12)13-5-6-15(23-8-13)19(27)9-28-10-19/h1-6,8,14,16-17,25,27H,7,9-10H2,(H,24,26)/t14-,16+/m1/s1
InChIKeyZRPAHYKHZZRSPB-ZBFHGGJFSA-N
XLogP2.26
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 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) is 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3(O)COC3)nc2)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is ZRPAHYKHZZRSPB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O4/c20-17(21)18(26)24-14(7-22)16(25)12-3-1-11(2-4-12)13-5-6-15(23-8-13)19(27)9-28-10-19/h1-6,8,14,16-17,25,27H,7,9-10H2,(H,24,26)/t14-,16+/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 429.28 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 118549099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).