[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate

C20H18Cl2FN3O4 — CID 58917779

IUPAC[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](c1ccc(-c2ccc(C#N)nc2)cc1)[C@@H](CF)NC(=O)C(Cl)Cl
InChIInChI=1S/C20H18Cl2FN3O4/c1-2-29-20(28)30-17(16(9-23)26-19(27)18(21)22)13-5-3-12(4-6-13)14-7-8-15(10-24)25-11-14/h3-8,11,16-18H,2,9H2,1H3,(H,26,27)/t16-,17-/m1/s1
InChIKeyHJOCCYZHLOPBRP-IAGOWNOFSA-N
MW454.29 g/mol
LogP4.09
Rot. Bonds8

About [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate

[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate (PubChem CID 58917779) has the molecular formula C20H18Cl2FN3O4 and a molecular weight of 454.29 g/mol. Its IUPAC name is [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate.

Molecular Properties

Compound Name[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
PubChem CID58917779
Molecular FormulaC20H18Cl2FN3O4
Molecular Weight454.29 g/mol
Exact Mass453.07
IUPAC Name[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](c1ccc(-c2ccc(C#N)nc2)cc1)[C@@H](CF)NC(=O)C(Cl)Cl
InChIInChI=1S/C20H18Cl2FN3O4/c1-2-29-20(28)30-17(16(9-23)26-19(27)18(21)22)13-5-3-12(4-6-13)14-7-8-15(10-24)25-11-14/h3-8,11,16-18H,2,9H2,1H3,(H,26,27)/t16-,17-/m1/s1
InChIKeyHJOCCYZHLOPBRP-IAGOWNOFSA-N
XLogP4.09
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
The IUPAC name of [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate (CID 58917779) is [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate.
What is the SMILES notation for [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
The canonical SMILES for [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate is CCOC(=O)O[C@H](c1ccc(-c2ccc(C#N)nc2)cc1)[C@@H](CF)NC(=O)C(Cl)Cl.
What is the InChIKey of [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
The InChIKey is HJOCCYZHLOPBRP-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O4/c1-2-29-20(28)30-17(16(9-23)26-19(27)18(21)22)13-5-3-12(4-6-13)14-7-8-15(10-24)25-11-14/h3-8,11,16-18H,2,9H2,1H3,(H,26,27)/t16-,17-/m1/s1.
What are the key properties of [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate has a molecular weight of 454.29 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate is sourced from PubChem (CID 58917779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).