butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C23H26FN3O4 — CID 175773781

IUPACbutyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2cccc(COc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H26FN3O4/c1-2-3-13-29-23(28)27-11-9-19(10-12-27)31-22-6-4-5-18(26-22)16-30-21-8-7-17(15-25)14-20(21)24/h4-8,14,19H,2-3,9-13,16H2,1H3
InChIKeyJYHNBNBOPJLFBS-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.45
Rot. Bonds8

About butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 175773781) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID175773781
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Namebutyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2cccc(COc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H26FN3O4/c1-2-3-13-29-23(28)27-11-9-19(10-12-27)31-22-6-4-5-18(26-22)16-30-21-8-7-17(15-25)14-20(21)24/h4-8,14,19H,2-3,9-13,16H2,1H3
InChIKeyJYHNBNBOPJLFBS-UHFFFAOYSA-N
XLogP4.45
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid
CID 167494336
3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
CID 175486006
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
CID 175522699
3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid
CID 174196604
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate
CID 170938565
2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid
CID 170938656
6-[(4-cyano-2-fluorophenoxy)methyl]pyridine-2-carbohydrazide
CID 107668852
(E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 170938248
butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 86650126
4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
CID 174196978
3-fluoro-4-nonoxybenzonitrile
CID 107670423
tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 164602308

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 175773781) is butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2cccc(COc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is JYHNBNBOPJLFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-2-3-13-29-23(28)27-11-9-19(10-12-27)31-22-6-4-5-18(26-22)16-30-21-8-7-17(15-25)14-20(21)24/h4-8,14,19H,2-3,9-13,16H2,1H3.
What are the key properties of butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 175773781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).