methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate

C21H27FN4O3 — CID 19772571

IUPACmethyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1F)C1(C(=O)OC)CCN(CCn2cccn2)CC1
InChIInChI=1S/C21H27FN4O3/c1-3-19(27)26(18-8-5-4-7-17(18)22)21(20(28)29-2)9-13-24(14-10-21)15-16-25-12-6-11-23-25/h4-8,11-12H,3,9-10,13-16H2,1-2H3
InChIKeyVLGRMTXKNAOTER-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate

methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate (PubChem CID 19772571) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
PubChem CID19772571
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Namemethyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1F)C1(C(=O)OC)CCN(CCn2cccn2)CC1
InChIInChI=1S/C21H27FN4O3/c1-3-19(27)26(18-8-5-4-7-17(18)22)21(20(28)29-2)9-13-24(14-10-21)15-16-25-12-6-11-23-25/h4-8,11-12H,3,9-10,13-16H2,1-2H3
InChIKeyVLGRMTXKNAOTER-UHFFFAOYSA-N
XLogP2.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate (CID 19772571) is methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1F)C1(C(=O)OC)CCN(CCn2cccn2)CC1.
What is the InChIKey of methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
The InChIKey is VLGRMTXKNAOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-3-19(27)26(18-8-5-4-7-17(18)22)21(20(28)29-2)9-13-24(14-10-21)15-16-25-12-6-11-23-25/h4-8,11-12H,3,9-10,13-16H2,1-2H3.
What are the key properties of methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 19772571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).