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

C31H35Cl2F4N3O2 — CID 44534205

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]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/c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C31H35Cl2F4N3O2/c32-26-8-4-23(20-27(26)33)5-10-29(41)38-15-2-1-3-17-40-18-13-22(14-19-40)12-16-39-30(42)11-6-24-21-25(31(35,36)37)7-9-28(24)34/h4-11,20-22H,1-3,12-19H2,(H,38,41)(H,39,42)/b10-5+,11-6+
InChIKeyXDSQUJOGDWPROR-YOYBCKCWSA-N
MW628.54 g/mol
LogP7.38
Rot. Bonds13

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534205) has the molecular formula C31H35Cl2F4N3O2 and a molecular weight of 628.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534205
Molecular FormulaC31H35Cl2F4N3O2
Molecular Weight628.54 g/mol
Exact Mass627.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]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/c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C31H35Cl2F4N3O2/c32-26-8-4-23(20-27(26)33)5-10-29(41)38-15-2-1-3-17-40-18-13-22(14-19-40)12-16-39-30(42)11-6-24-21-25(31(35,36)37)7-9-28(24)34/h4-11,20-22H,1-3,12-19H2,(H,38,41)(H,39,42)/b10-5+,11-6+
InChIKeyXDSQUJOGDWPROR-YOYBCKCWSA-N
XLogP7.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 57.38
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-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534205) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]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/c2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is XDSQUJOGDWPROR-YOYBCKCWSA-N. The full InChI is InChI=1S/C31H35Cl2F4N3O2/c32-26-8-4-23(20-27(26)33)5-10-29(41)38-15-2-1-3-17-40-18-13-22(14-19-40)12-16-39-30(42)11-6-24-21-25(31(35,36)37)7-9-28(24)34/h4-11,20-22H,1-3,12-19H2,(H,38,41)(H,39,42)/b10-5+,11-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 628.54 g/mol, XLogP of 7.38, 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-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).