butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

C22H26FN5O4 — CID 86650126

IUPACbutyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2ncc(COc3ccc(C(N)=O)cc3F)c2C#N)CC1
InChIInChI=1S/C22H26FN5O4/c1-2-3-10-31-22(30)27-8-6-17(7-9-27)28-19(12-24)16(13-26-28)14-32-20-5-4-15(21(25)29)11-18(20)23/h4-5,11,13,17H,2-3,6-10,14H2,1H3,(H2,25,29)
InChIKeyNYXXNNSCMAANQX-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.15
Rot. Bonds8

About butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86650126) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86650126
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Namebutyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2ncc(COc3ccc(C(N)=O)cc3F)c2C#N)CC1
InChIInChI=1S/C22H26FN5O4/c1-2-3-10-31-22(30)27-8-6-17(7-9-27)28-19(12-24)16(13-26-28)14-32-20-5-4-15(21(25)29)11-18(20)23/h4-5,11,13,17H,2-3,6-10,14H2,1H3,(H2,25,29)
InChIKeyNYXXNNSCMAANQX-UHFFFAOYSA-N
XLogP3.15
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (CID 86650126) is butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(n2ncc(COc3ccc(C(N)=O)cc3F)c2C#N)CC1.
What is the InChIKey of butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NYXXNNSCMAANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-2-3-10-31-22(30)27-8-6-17(7-9-27)28-19(12-24)16(13-26-28)14-32-20-5-4-15(21(25)29)11-18(20)23/h4-5,11,13,17H,2-3,6-10,14H2,1H3,(H2,25,29).
What are the key properties of butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86650126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).