ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C20H29FN4O5S — CID 6624426

IUPACethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H29FN4O5S/c1-2-30-20(27)23-10-12-24(13-11-23)31(28,29)25-9-3-4-17(15-25)19(26)22-14-16-5-7-18(21)8-6-16/h5-8,17H,2-4,9-15H2,1H3,(H,22,26)
InChIKeyQSMZCFACKAZABK-UHFFFAOYSA-N
MW456.54 g/mol
LogP1.17
Rot. Bonds6

About ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 6624426) has the molecular formula C20H29FN4O5S and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID6624426
Molecular FormulaC20H29FN4O5S
Molecular Weight456.54 g/mol
Exact Mass456.18
IUPAC Nameethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H29FN4O5S/c1-2-30-20(27)23-10-12-24(13-11-23)31(28,29)25-9-3-4-17(15-25)19(26)22-14-16-5-7-18(21)8-6-16/h5-8,17H,2-4,9-15H2,1H3,(H,22,26)
InChIKeyQSMZCFACKAZABK-UHFFFAOYSA-N
XLogP1.17
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 6624426) is ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QSMZCFACKAZABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O5S/c1-2-30-20(27)23-10-12-24(13-11-23)31(28,29)25-9-3-4-17(15-25)19(26)22-14-16-5-7-18(21)8-6-16/h5-8,17H,2-4,9-15H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 6624426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).