(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide

C27H32Cl2F3N3O3S — CID 44533736

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H32Cl2F3N3O3S/c28-24-11-9-20(16-25(24)29)10-12-26(36)33-13-2-1-3-14-35-15-5-6-21(19-35)18-34-39(37,38)23-8-4-7-22(17-23)27(30,31)32/h4,7-12,16-17,21,34H,1-3,5-6,13-15,18-19H2,(H,33,36)/b12-10+
InChIKeyRXEVELWDBBDFGK-ZRDIBKRKSA-N
MW606.54 g/mol
LogP6.00
Rot. Bonds12

About (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533736) has the molecular formula C27H32Cl2F3N3O3S and a molecular weight of 606.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533736
Molecular FormulaC27H32Cl2F3N3O3S
Molecular Weight606.54 g/mol
Exact Mass605.15
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H32Cl2F3N3O3S/c28-24-11-9-20(16-25(24)29)10-12-26(36)33-13-2-1-3-14-35-15-5-6-21(19-35)18-34-39(37,38)23-8-4-7-22(17-23)27(30,31)32/h4,7-12,16-17,21,34H,1-3,5-6,13-15,18-19H2,(H,33,36)/b12-10+
InChIKeyRXEVELWDBBDFGK-ZRDIBKRKSA-N
XLogP6.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533736) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is RXEVELWDBBDFGK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H32Cl2F3N3O3S/c28-24-11-9-20(16-25(24)29)10-12-26(36)33-13-2-1-3-14-35-15-5-6-21(19-35)18-34-39(37,38)23-8-4-7-22(17-23)27(30,31)32/h4,7-12,16-17,21,34H,1-3,5-6,13-15,18-19H2,(H,33,36)/b12-10+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 606.54 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).