ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate

C25H26FN3O3 — CID 45194666

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1
InChIInChI=1S/C25H26FN3O3/c1-2-32-24(31)25(17-20-8-3-4-11-22(20)26)12-6-14-28(18-25)23(30)19-9-5-10-21(16-19)29-15-7-13-27-29/h3-5,7-11,13,15-16H,2,6,12,14,17-18H2,1H3
InChIKeyOPZQNWOUSXBOGY-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.04
Rot. Bonds6

About ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate (PubChem CID 45194666) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate
PubChem CID45194666
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1
InChIInChI=1S/C25H26FN3O3/c1-2-32-24(31)25(17-20-8-3-4-11-22(20)26)12-6-14-28(18-25)23(30)19-9-5-10-21(16-19)29-15-7-13-27-29/h3-5,7-11,13,15-16H,2,6,12,14,17-18H2,1H3
InChIKeyOPZQNWOUSXBOGY-UHFFFAOYSA-N
XLogP4.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate (CID 45194666) is ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate?
The InChIKey is OPZQNWOUSXBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-2-32-24(31)25(17-20-8-3-4-11-22(20)26)12-6-14-28(18-25)23(30)19-9-5-10-21(16-19)29-15-7-13-27-29/h3-5,7-11,13,15-16H,2,6,12,14,17-18H2,1H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 45194666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).