ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

C20H22F2N2O6S — CID 38018443

IUPACethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H22F2N2O6S/c1-2-29-20(26)17-3-4-18(30-17)31(27,28)24-7-5-14(6-8-24)19(25)23-12-13-9-15(21)11-16(22)10-13/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,23,25)
InChIKeyKYFHCGVOLYMHMW-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.45
Rot. Bonds7

About ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 38018443) has the molecular formula C20H22F2N2O6S and a molecular weight of 456.47 g/mol. Its IUPAC name is ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID38018443
Molecular FormulaC20H22F2N2O6S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Nameethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H22F2N2O6S/c1-2-29-20(26)17-3-4-18(30-17)31(27,28)24-7-5-14(6-8-24)19(25)23-12-13-9-15(21)11-16(22)10-13/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,23,25)
InChIKeyKYFHCGVOLYMHMW-UHFFFAOYSA-N
XLogP2.45
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 38018443) is ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cc(F)cc(F)c3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is KYFHCGVOLYMHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O6S/c1-2-29-20(26)17-3-4-18(30-17)31(27,28)24-7-5-14(6-8-24)19(25)23-12-13-9-15(21)11-16(22)10-13/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,23,25).
What are the key properties of ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 38018443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).