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

C30H33Cl2F4N3O2 — CID 44534191

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cc(C(F)(F)F)ccc1F)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H33Cl2F4N3O2/c1-38(29(41)12-7-22-20-23(30(34,35)36)8-10-27(22)33)24-13-17-39(18-14-24)16-4-2-3-15-37-28(40)11-6-21-5-9-25(31)26(32)19-21/h5-12,19-20,24H,2-4,13-18H2,1H3,(H,37,40)/b11-6+,12-7+
InChIKeyFCJGYJURPSGZDP-GNXRPPCSSA-N
MW614.51 g/mol
LogP7.09
Rot. Bonds11

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534191) has the molecular formula C30H33Cl2F4N3O2 and a molecular weight of 614.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534191
Molecular FormulaC30H33Cl2F4N3O2
Molecular Weight614.51 g/mol
Exact Mass613.19
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cc(C(F)(F)F)ccc1F)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H33Cl2F4N3O2/c1-38(29(41)12-7-22-20-23(30(34,35)36)8-10-27(22)33)24-13-17-39(18-14-24)16-4-2-3-15-37-28(40)11-6-21-5-9-25(31)26(32)19-21/h5-12,19-20,24H,2-4,13-18H2,1H3,(H,37,40)/b11-6+,12-7+
InChIKeyFCJGYJURPSGZDP-GNXRPPCSSA-N
XLogP7.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 57.09
H-Bond Donors ≤ 51
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-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534191) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide is CN(C(=O)/C=C/c1cc(C(F)(F)F)ccc1F)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is FCJGYJURPSGZDP-GNXRPPCSSA-N. The full InChI is InChI=1S/C30H33Cl2F4N3O2/c1-38(29(41)12-7-22-20-23(30(34,35)36)8-10-27(22)33)24-13-17-39(18-14-24)16-4-2-3-15-37-28(40)11-6-21-5-9-25(31)26(32)19-21/h5-12,19-20,24H,2-4,13-18H2,1H3,(H,37,40)/b11-6+,12-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 614.51 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 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-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).