[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone

C20H16F3N7O2 — CID 168838991

IUPAC[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone
SMILES[C-]#[N+]c1cncc([C@@H]2CCON2C(=O)C2(F)CCN(c3nccc([N+]#[C-])n3)CC2(F)F)c1
InChIInChI=1S/C20H16F3N7O2/c1-24-14-9-13(10-26-11-14)15-4-8-32-30(15)17(31)19(21)5-7-29(12-20(19,22)23)18-27-6-3-16(25-2)28-18/h3,6,9-11,15H,4-5,7-8,12H2/t15-,19?/m0/s1
InChIKeyAQGAAVJDEFRUBF-FUKCDUGKSA-N
MW443.39 g/mol
LogP3.43
Rot. Bonds3

About [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone

[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 168838991) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID168838991
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone
SMILES[C-]#[N+]c1cncc([C@@H]2CCON2C(=O)C2(F)CCN(c3nccc([N+]#[C-])n3)CC2(F)F)c1
InChIInChI=1S/C20H16F3N7O2/c1-24-14-9-13(10-26-11-14)15-4-8-32-30(15)17(31)19(21)5-7-29(12-20(19,22)23)18-27-6-3-16(25-2)28-18/h3,6,9-11,15H,4-5,7-8,12H2/t15-,19?/m0/s1
InChIKeyAQGAAVJDEFRUBF-FUKCDUGKSA-N
XLogP3.43
TPSA80.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone (CID 168838991) is [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone is [C-]#[N+]c1cncc([C@@H]2CCON2C(=O)C2(F)CCN(c3nccc([N+]#[C-])n3)CC2(F)F)c1.
What is the InChIKey of [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is AQGAAVJDEFRUBF-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-24-14-9-13(10-26-11-14)15-4-8-32-30(15)17(31)19(21)5-7-29(12-20(19,22)23)18-27-6-3-16(25-2)28-18/h3,6,9-11,15H,4-5,7-8,12H2/t15-,19?/m0/s1.
What are the key properties of [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone?
[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 443.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 168838991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).