ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

C19H27F3N2O6S — CID 55763694

IUPACethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OCC)o2)CC1
InChIInChI=1S/C19H27F3N2O6S/c1-3-5-10-23(13-19(20,21)22)17(25)14-8-11-24(12-9-14)31(27,28)16-7-6-15(30-16)18(26)29-4-2/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyCKVDWESFCVJMIF-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.05
Rot. Bonds9

About ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55763694) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55763694
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Nameethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OCC)o2)CC1
InChIInChI=1S/C19H27F3N2O6S/c1-3-5-10-23(13-19(20,21)22)17(25)14-8-11-24(12-9-14)31(27,28)16-7-6-15(30-16)18(26)29-4-2/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyCKVDWESFCVJMIF-UHFFFAOYSA-N
XLogP3.05
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-1-(4-chlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661720
ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55992721
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55667340
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55672503
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55668655
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
CID 120779372
N-butyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55661970
ethyl 5-[4-[(5-bromo-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55756486
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671086

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 55763694) is ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is CCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OCC)o2)CC1.
What is the InChIKey of ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is CKVDWESFCVJMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O6S/c1-3-5-10-23(13-19(20,21)22)17(25)14-8-11-24(12-9-14)31(27,28)16-7-6-15(30-16)18(26)29-4-2/h6-7,14H,3-5,8-13H2,1-2H3.
What are the key properties of ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[butyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55763694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).