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

C20H19Cl2FN4O2 — CID 86695391

IUPAC2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(Cn3ccnc3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C20H19Cl2FN4O2/c21-19(22)20(29)26-17(9-23)18(28)14-3-1-13(2-4-14)15-5-6-16(25-10-15)11-27-8-7-24-12-27/h1-8,10,12,17-19,28H,9,11H2,(H,26,29)/t17-,18-/m1/s1
InChIKeyYVXMQUMDQDRVQH-QZTJIDSGSA-N
MW437.30 g/mol
LogP3.28
Rot. Bonds8

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

2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 86695391) has the molecular formula C20H19Cl2FN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID86695391
Molecular FormulaC20H19Cl2FN4O2
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(Cn3ccnc3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C20H19Cl2FN4O2/c21-19(22)20(29)26-17(9-23)18(28)14-3-1-13(2-4-14)15-5-6-16(25-10-15)11-27-8-7-24-12-27/h1-8,10,12,17-19,28H,9,11H2,(H,26,29)/t17-,18-/m1/s1
InChIKeyYVXMQUMDQDRVQH-QZTJIDSGSA-N
XLogP3.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 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) is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(Cn3ccnc3)nc2)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is YVXMQUMDQDRVQH-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2/c21-19(22)20(29)26-17(9-23)18(28)14-3-1-13(2-4-14)15-5-6-16(25-10-15)11-27-8-7-24-12-27/h1-8,10,12,17-19,28H,9,11H2,(H,26,29)/t17-,18-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 437.30 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(imidazol-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 86695391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).