(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide

C30H36Cl2FN3O2 — CID 44534206

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C30H36Cl2FN3O2/c31-26-11-8-24(22-27(26)32)9-12-29(37)34-17-4-1-5-19-36-20-15-23(16-21-36)14-18-35-30(38)13-10-25-6-2-3-7-28(25)33/h2-3,6-13,22-23H,1,4-5,14-21H2,(H,34,37)(H,35,38)/b12-9+,13-10+
InChIKeyMVXWCENTWPLSKO-JOWSBRCASA-N
MW560.54 g/mol
LogP6.36
Rot. Bonds13

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534206) has the molecular formula C30H36Cl2FN3O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534206
Molecular FormulaC30H36Cl2FN3O2
Molecular Weight560.54 g/mol
Exact Mass559.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C30H36Cl2FN3O2/c31-26-11-8-24(22-27(26)32)9-12-29(37)34-17-4-1-5-19-36-20-15-23(16-21-36)14-18-35-30(38)13-10-25-6-2-3-7-28(25)33/h2-3,6-13,22-23H,1,4-5,14-21H2,(H,34,37)(H,35,38)/b12-9+,13-10+
InChIKeyMVXWCENTWPLSKO-JOWSBRCASA-N
XLogP6.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 56.36
H-Bond Donors ≤ 52
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-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534206) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccccc2F)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is MVXWCENTWPLSKO-JOWSBRCASA-N. The full InChI is InChI=1S/C30H36Cl2FN3O2/c31-26-11-8-24(22-27(26)32)9-12-29(37)34-17-4-1-5-19-36-20-15-23(16-21-36)14-18-35-30(38)13-10-25-6-2-3-7-28(25)33/h2-3,6-13,22-23H,1,4-5,14-21H2,(H,34,37)(H,35,38)/b12-9+,13-10+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 560.54 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).