N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide

C26H29FN2O3S — CID 89308033

IUPACN-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
SMILESC=C/C=C\C(=C/C)CNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C26H29FN2O3S/c1-3-5-10-21(4-2)20-28-25(30)26(22-11-7-6-8-12-22)15-17-29(18-16-26)33(31,32)24-14-9-13-23(27)19-24/h3-14,19H,1,15-18,20H2,2H3,(H,28,30)/b10-5-,21-4+
InChIKeyHUQKSCNTNYSLNV-DQBLWAPJSA-N
MW468.59 g/mol
LogP4.35
Rot. Bonds8

About N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide

N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide (PubChem CID 89308033) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
PubChem CID89308033
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC NameN-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
SMILESC=C/C=C\C(=C/C)CNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C26H29FN2O3S/c1-3-5-10-21(4-2)20-28-25(30)26(22-11-7-6-8-12-22)15-17-29(18-16-26)33(31,32)24-14-9-13-23(27)19-24/h3-14,19H,1,15-18,20H2,2H3,(H,28,30)/b10-5-,21-4+
InChIKeyHUQKSCNTNYSLNV-DQBLWAPJSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide (CID 89308033) is N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide is C=C/C=C\C(=C/C)CNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is HUQKSCNTNYSLNV-DQBLWAPJSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-3-5-10-21(4-2)20-28-25(30)26(22-11-7-6-8-12-22)15-17-29(18-16-26)33(31,32)24-14-9-13-23(27)19-24/h3-14,19H,1,15-18,20H2,2H3,(H,28,30)/b10-5-,21-4+.
What are the key properties of N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 89308033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).