tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate

C24H26FN3O3 — CID 155190521

IUPACtert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)14-17-9-11-28(12-10-17)21-5-4-6-22(27-21)30-16-19-8-7-18(15-26)13-20(19)25/h4-8,13-14H,9-12,16H2,1-3H3
InChIKeyBANWPAXMYGOLJR-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate

tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate (PubChem CID 155190521) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate
PubChem CID155190521
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)14-17-9-11-28(12-10-17)21-5-4-6-22(27-21)30-16-19-8-7-18(15-26)13-20(19)25/h4-8,13-14H,9-12,16H2,1-3H3
InChIKeyBANWPAXMYGOLJR-UHFFFAOYSA-N
XLogP4.54
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2H-Pyrano(2,3-b)pyridin-2-one, 4-methyl-7-(4-morpholinyl)-
CID 93904
US20250066377, Example 17
CID 168942069
US20250066377, Example 18
CID 168942156
4-[[4-[[6-(2,2-Difluoroethoxy)-2-pyridinyl]amino]piperidin-1-yl]methyl]benzonitrile
CID 121562544
Ethyl 4-(4-(4-cyanophenoxy)-3,5,6-trifluoropyridin-2-yl)piperazine-1-carboxylate
CID 17603223
Acetic acid;1-[6-[(2,6-difluorophenyl)methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 9980292
Acetic acid;1-[6-(1-phenylethoxy)-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10024595
acetic acid;(3R)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10093031
acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10251057
Acetic acid;1-[6-[(5-fluoro-2-methoxyphenyl)methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10366217
Acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)pyridin-2-yl]oxymethyl]benzonitrile
CID 10387496
acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10409345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate?
The IUPAC name of tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate (CID 155190521) is tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate is CC(C)(C)OC(=O)C=C1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate?
The InChIKey is BANWPAXMYGOLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)14-17-9-11-28(12-10-17)21-5-4-6-22(27-21)30-16-19-8-7-18(15-26)13-20(19)25/h4-8,13-14H,9-12,16H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate?
tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate has a molecular weight of 423.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]acetate is sourced from PubChem (CID 155190521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).