ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride

C48H79AlClF6N5O8S2 — CID 161106553

IUPACethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride
SMILESC1CCNCC1.C=CC(=O)OCC.CC(C)N(C1CCNCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.CCOC(=O)CCN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.C[Al](C)C.Cl
InChIInChI=1S/C20H29F3N2O4S.C15H21F3N2O2S.C5H11N.C5H8O2.3CH3.Al.ClH/c1-4-29-19(26)10-13-24-11-8-17(9-12-24)25(15(2)3)30(27,28)18-7-5-6-16(14-18)20(21,22)23;1-11(2)20(13-6-8-19-9-7-13)23(21,22)14-5-3-4-12(10-14)15(16,17)18;1-2-4-6-5-3-1;1-3-5(6)7-4-2;;;;;/h5-7,14-15,17H,4,8-13H2,1-3H3;3-5,10-11,13,19H,6-9H2,1-2H3;6H,1-5H2;3H,1,4H2,2H3;3*1H3;;1H
InChIKeyOZPAOHWMSCRCSI-UHFFFAOYSA-N
MW1094.74 g/mol
LogP9.67
Rot. Bonds14

About ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride

ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride (PubChem CID 161106553) has the molecular formula C48H79AlClF6N5O8S2 and a molecular weight of 1094.74 g/mol. Its IUPAC name is ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride
PubChem CID161106553
Molecular FormulaC48H79AlClF6N5O8S2
Molecular Weight1094.74 g/mol
Exact Mass1093.48
IUPAC Nameethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride
SMILESC1CCNCC1.C=CC(=O)OCC.CC(C)N(C1CCNCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.CCOC(=O)CCN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.C[Al](C)C.Cl
InChIInChI=1S/C20H29F3N2O4S.C15H21F3N2O2S.C5H11N.C5H8O2.3CH3.Al.ClH/c1-4-29-19(26)10-13-24-11-8-17(9-12-24)25(15(2)3)30(27,28)18-7-5-6-16(14-18)20(21,22)23;1-11(2)20(13-6-8-19-9-7-13)23(21,22)14-5-3-4-12(10-14)15(16,17)18;1-2-4-6-5-3-1;1-3-5(6)7-4-2;;;;;/h5-7,14-15,17H,4,8-13H2,1-3H3;3-5,10-11,13,19H,6-9H2,1-2H3;6H,1-5H2;3H,1,4H2,2H3;3*1H3;;1H
InChIKeyOZPAOHWMSCRCSI-UHFFFAOYSA-N
XLogP9.67
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.74
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride?
The IUPAC name of ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride (CID 161106553) is ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride.
What is the SMILES notation for ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride?
The canonical SMILES for ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride is C1CCNCC1.C=CC(=O)OCC.CC(C)N(C1CCNCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.CCOC(=O)CCN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.C[Al](C)C.Cl.
What is the InChIKey of ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride?
The InChIKey is OZPAOHWMSCRCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O4S.C15H21F3N2O2S.C5H11N.C5H8O2.3CH3.Al.ClH/c1-4-29-19(26)10-13-24-11-8-17(9-12-24)25(15(2)3)30(27,28)18-7-5-6-16(14-18)20(21,22)23;1-11(2)20(13-6-8-19-9-7-13)23(21,22)14-5-3-4-12(10-14)15(16,17)18;1-2-4-6-5-3-1;1-3-5(6)7-4-2;;;;;/h5-7,14-15,17H,4,8-13H2,1-3H3;3-5,10-11,13,19H,6-9H2,1-2H3;6H,1-5H2;3H,1,4H2,2H3;3*1H3;;1H.
What are the key properties of ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride?
ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride has a molecular weight of 1094.74 g/mol, XLogP of 9.67, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate;ethyl prop-2-enoate;piperidine;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane;hydrochloride is sourced from PubChem (CID 161106553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).