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

C28H33Cl2F3N4O2 — CID 44533650

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H33Cl2F3N4O2/c29-24-12-6-20(17-25(24)30)7-13-26(38)34-14-2-1-3-15-37-16-4-5-21(19-37)18-35-27(39)36-23-10-8-22(9-11-23)28(31,32)33/h6-13,17,21H,1-5,14-16,18-19H2,(H,34,38)(H2,35,36,39)/b13-7+
InChIKeyBXUUZIADYSJDFA-NTUHNPAUSA-N
MW585.50 g/mol
LogP6.85
Rot. Bonds11

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533650) has the molecular formula C28H33Cl2F3N4O2 and a molecular weight of 585.50 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533650
Molecular FormulaC28H33Cl2F3N4O2
Molecular Weight585.50 g/mol
Exact Mass584.19
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H33Cl2F3N4O2/c29-24-12-6-20(17-25(24)30)7-13-26(38)34-14-2-1-3-15-37-16-4-5-21(19-37)18-35-27(39)36-23-10-8-22(9-11-23)28(31,32)33/h6-13,17,21H,1-5,14-16,18-19H2,(H,34,38)(H2,35,36,39)/b13-7+
InChIKeyBXUUZIADYSJDFA-NTUHNPAUSA-N
XLogP6.85
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.50
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533650) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is BXUUZIADYSJDFA-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H33Cl2F3N4O2/c29-24-12-6-20(17-25(24)30)7-13-26(38)34-14-2-1-3-15-37-16-4-5-21(19-37)18-35-27(39)36-23-10-8-22(9-11-23)28(31,32)33/h6-13,17,21H,1-5,14-16,18-19H2,(H,34,38)(H2,35,36,39)/b13-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 585.50 g/mol, XLogP of 6.85, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).