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

C14H14Cl2FN3O4 — CID 67364882

IUPAC[(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](c1ccc(C#N)nc1)[C@@H](CF)NC(=O)C(Cl)Cl
InChIInChI=1S/C14H14Cl2FN3O4/c1-2-23-14(22)24-11(8-3-4-9(6-18)19-7-8)10(5-17)20-13(21)12(15)16/h3-4,7,10-12H,2,5H2,1H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyKXNMUIAYCRGXAL-GHMZBOCLSA-N
MW378.19 g/mol
LogP2.43
Rot. Bonds7

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

[(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate (PubChem CID 67364882) has the molecular formula C14H14Cl2FN3O4 and a molecular weight of 378.19 g/mol. Its IUPAC name is [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate.

Molecular Properties

Compound Name[(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
PubChem CID67364882
Molecular FormulaC14H14Cl2FN3O4
Molecular Weight378.19 g/mol
Exact Mass377.03
IUPAC Name[(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](c1ccc(C#N)nc1)[C@@H](CF)NC(=O)C(Cl)Cl
InChIInChI=1S/C14H14Cl2FN3O4/c1-2-23-14(22)24-11(8-3-4-9(6-18)19-7-8)10(5-17)20-13(21)12(15)16/h3-4,7,10-12H,2,5H2,1H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyKXNMUIAYCRGXAL-GHMZBOCLSA-N
XLogP2.43
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 52.43
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-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
The IUPAC name of [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate (CID 67364882) is [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate.
What is the SMILES notation for [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
The canonical SMILES for [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate is CCOC(=O)O[C@H](c1ccc(C#N)nc1)[C@@H](CF)NC(=O)C(Cl)Cl.
What is the InChIKey of [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
The InChIKey is KXNMUIAYCRGXAL-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14Cl2FN3O4/c1-2-23-14(22)24-11(8-3-4-9(6-18)19-7-8)10(5-17)20-13(21)12(15)16/h3-4,7,10-12H,2,5H2,1H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate?
[(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate has a molecular weight of 378.19 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate is sourced from PubChem (CID 67364882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).