methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate

C19H29F3N2O5S — CID 162577567

IUPACmethyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(O/C(C)=C/C=C(\C)C(F)(F)F)CC2)CCNCC1
InChIInChI=1S/C19H29F3N2O5S/c1-14(19(20,21)22)4-5-15(2)29-16-6-12-24(13-7-16)30(26,27)18(17(25)28-3)8-10-23-11-9-18/h4-5,16,23H,6-13H2,1-3H3/b14-4+,15-5+
InChIKeyPHPAABVXWGSESF-VHUAAIQRSA-N
MW454.51 g/mol
LogP2.50
Rot. Bonds6

About methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate

methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 162577567) has the molecular formula C19H29F3N2O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate
PubChem CID162577567
Molecular FormulaC19H29F3N2O5S
Molecular Weight454.51 g/mol
Exact Mass454.17
IUPAC Namemethyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(O/C(C)=C/C=C(\C)C(F)(F)F)CC2)CCNCC1
InChIInChI=1S/C19H29F3N2O5S/c1-14(19(20,21)22)4-5-15(2)29-16-6-12-24(13-7-16)30(26,27)18(17(25)28-3)8-10-23-11-9-18/h4-5,16,23H,6-13H2,1-3H3/b14-4+,15-5+
InChIKeyPHPAABVXWGSESF-VHUAAIQRSA-N
XLogP2.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate (CID 162577567) is methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(O/C(C)=C/C=C(\C)C(F)(F)F)CC2)CCNCC1.
What is the InChIKey of methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is PHPAABVXWGSESF-VHUAAIQRSA-N. The full InChI is InChI=1S/C19H29F3N2O5S/c1-14(19(20,21)22)4-5-15(2)29-16-6-12-24(13-7-16)30(26,27)18(17(25)28-3)8-10-23-11-9-18/h4-5,16,23H,6-13H2,1-3H3/b14-4+,15-5+.
What are the key properties of methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate?
methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]oxypiperidin-1-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 162577567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).