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

C19H18ClF3N4O2 — CID 154336072

IUPACN-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
SMILESNN(C(=O)C(F)(F)F)c1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl
InChIInChI=1S/C19H18ClF3N4O2/c20-15-14(5-8-25-16(15)27(24)17(28)19(21,22)23)26-9-6-18(7-10-26)13-4-2-1-3-12(13)11-29-18/h1-5,8H,6-7,9-11,24H2
InChIKeyYSPSCKIJYCDIBP-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.53
Rot. Bonds2

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 154336072) 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 CID154336072
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
SMILESNN(C(=O)C(F)(F)F)c1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl
InChIInChI=1S/C19H18ClF3N4O2/c20-15-14(5-8-25-16(15)27(24)17(28)19(21,22)23)26-9-6-18(7-10-26)13-4-2-1-3-12(13)11-29-18/h1-5,8H,6-7,9-11,24H2
InChIKeyYSPSCKIJYCDIBP-UHFFFAOYSA-N
XLogP3.53
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
CID 88593149
1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57470420
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 121335329
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one
CID 160706187
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 69477895
2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
CID 70254343
2-(4-chlorophenyl)-2-hydroxy-N-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-(1,3-thiazol-2-yl)acetamide
CID 11756128
spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid
CID 59320740
N-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide
CID 10293050
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 90350252

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 154336072) 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 NN(C(=O)C(F)(F)F)c1nccc(N2CCC3(CC2)OCc2ccccc23)c1Cl.
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 YSPSCKIJYCDIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2/c20-15-14(5-8-25-16(15)27(24)17(28)19(21,22)23)26-9-6-18(7-10-26)13-4-2-1-3-12(13)11-29-18/h1-5,8H,6-7,9-11,24H2.
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 3.53, 2 rotatable bonds, 1 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 154336072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).