N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide

C19H18ClF3N4O2 — CID 88593149

IUPACN'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
SMILESO=C(NNc1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl)C(F)(F)F
InChIInChI=1S/C19H18ClF3N4O2/c20-15-14(5-8-24-16(15)25-26-17(28)19(21,22)23)27-9-6-18(7-10-27)13-4-2-1-3-12(13)11-29-18/h1-5,8H,6-7,9-11H2,(H,24,25)(H,26,28)
InChIKeyLUHIVUXQFGQWCX-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.77
Rot. Bonds3

About N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide

N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide (PubChem CID 88593149) has the molecular formula C19H18ClF3N4O2 and a molecular weight of 426.83 g/mol. Its IUPAC name is N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide.

Molecular Properties

Compound NameN'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
PubChem CID88593149
Molecular FormulaC19H18ClF3N4O2
Molecular Weight426.83 g/mol
Exact Mass426.11
IUPAC NameN'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
SMILESO=C(NNc1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl)C(F)(F)F
InChIInChI=1S/C19H18ClF3N4O2/c20-15-14(5-8-24-16(15)25-26-17(28)19(21,22)23)27-9-6-18(7-10-27)13-4-2-1-3-12(13)11-29-18/h1-5,8H,6-7,9-11H2,(H,24,25)(H,26,28)
InChIKeyLUHIVUXQFGQWCX-UHFFFAOYSA-N
XLogP3.77
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide?
The IUPAC name of N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide (CID 88593149) is N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide.
What is the SMILES notation for N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide?
The canonical SMILES for N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide is O=C(NNc1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl)C(F)(F)F.
What is the InChIKey of N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide?
The InChIKey is LUHIVUXQFGQWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2/c20-15-14(5-8-24-16(15)25-26-17(28)19(21,22)23)27-9-6-18(7-10-27)13-4-2-1-3-12(13)11-29-18/h1-5,8H,6-7,9-11H2,(H,24,25)(H,26,28).
What are the key properties of N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide?
N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide has a molecular weight of 426.83 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide is sourced from PubChem (CID 88593149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).