2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine

C19H24F3N3O — CID 123149710

IUPAC2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine
SMILES[C-]#[N+]c1cc(OCC[C@@H]2C[C@@H]2C2CCN(CC(F)(F)F)CC2)cc(C)n1
InChIInChI=1S/C19H24F3N3O/c1-13-9-16(11-18(23-2)24-13)26-8-5-15-10-17(15)14-3-6-25(7-4-14)12-19(20,21)22/h9,11,14-15,17H,3-8,10,12H2,1H3/t15-,17-/m1/s1
InChIKeyRFRRZTQNAXISET-NVXWUHKLSA-N
MW367.42 g/mol
LogP4.62
Rot. Bonds6

About 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine

2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine (PubChem CID 123149710) has the molecular formula C19H24F3N3O and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine.

Molecular Properties

Compound Name2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine
PubChem CID123149710
Molecular FormulaC19H24F3N3O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine
SMILES[C-]#[N+]c1cc(OCC[C@@H]2C[C@@H]2C2CCN(CC(F)(F)F)CC2)cc(C)n1
InChIInChI=1S/C19H24F3N3O/c1-13-9-16(11-18(23-2)24-13)26-8-5-15-10-17(15)14-3-6-25(7-4-14)12-19(20,21)22/h9,11,14-15,17H,3-8,10,12H2,1H3/t15-,17-/m1/s1
InChIKeyRFRRZTQNAXISET-NVXWUHKLSA-N
XLogP4.62
TPSA29.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine?
The IUPAC name of 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine (CID 123149710) is 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine.
What is the SMILES notation for 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine?
The canonical SMILES for 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine is [C-]#[N+]c1cc(OCC[C@@H]2C[C@@H]2C2CCN(CC(F)(F)F)CC2)cc(C)n1.
What is the InChIKey of 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine?
The InChIKey is RFRRZTQNAXISET-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H24F3N3O/c1-13-9-16(11-18(23-2)24-13)26-8-5-15-10-17(15)14-3-6-25(7-4-14)12-19(20,21)22/h9,11,14-15,17H,3-8,10,12H2,1H3/t15-,17-/m1/s1.
What are the key properties of 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine?
2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine has a molecular weight of 367.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6-methyl-4-[2-[(1S,2R)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclopropyl]ethoxy]pyridine is sourced from PubChem (CID 123149710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).