ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate

C22H28FN3O3 — CID 45176024

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C22H28FN3O3/c1-3-29-21(28)22(13-18-7-4-5-8-19(18)23)11-6-12-26(16-22)20(27)10-9-17-14-24-25(2)15-17/h4-5,7-8,14-15H,3,6,9-13,16H2,1-2H3
InChIKeyQFINUAMRMGTZKO-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.91
Rot. Bonds7

About ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 45176024) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate
PubChem CID45176024
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C22H28FN3O3/c1-3-29-21(28)22(13-18-7-4-5-8-19(18)23)11-6-12-26(16-22)20(27)10-9-17-14-24-25(2)15-17/h4-5,7-8,14-15H,3,6,9-13,16H2,1-2H3
InChIKeyQFINUAMRMGTZKO-UHFFFAOYSA-N
XLogP2.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.91
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-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate (CID 45176024) is ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CCc2cnn(C)c2)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is QFINUAMRMGTZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-3-29-21(28)22(13-18-7-4-5-8-19(18)23)11-6-12-26(16-22)20(27)10-9-17-14-24-25(2)15-17/h4-5,7-8,14-15H,3,6,9-13,16H2,1-2H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 2.91, 7 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-(1-methylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 45176024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).