2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione

C30H21F5N2O3 — CID 5380098

IUPAC2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H21F5N2O3/c31-22-20(23(32)25(34)26(35)24(22)33)12-13-21(38)16-8-10-17(11-9-16)36-27-28(37-14-4-1-5-15-37)30(40)19-7-3-2-6-18(19)29(27)39/h2-3,6-13,36H,1,4-5,14-15H2/b13-12+
InChIKeyZNIOPDPOTNTKHE-OUKQBFOZSA-N
MW552.50 g/mol
LogP6.47
Rot. Bonds6

About 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione

2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 5380098) has the molecular formula C30H21F5N2O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID5380098
Molecular FormulaC30H21F5N2O3
Molecular Weight552.50 g/mol
Exact Mass552.15
IUPAC Name2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H21F5N2O3/c31-22-20(23(32)25(34)26(35)24(22)33)12-13-21(38)16-8-10-17(11-9-16)36-27-28(37-14-4-1-5-15-37)30(40)19-7-3-2-6-18(19)29(27)39/h2-3,6-13,36H,1,4-5,14-15H2/b13-12+
InChIKeyZNIOPDPOTNTKHE-OUKQBFOZSA-N
XLogP6.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (CID 5380098) is 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione is O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is ZNIOPDPOTNTKHE-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H21F5N2O3/c31-22-20(23(32)25(34)26(35)24(22)33)12-13-21(38)16-8-10-17(11-9-16)36-27-28(37-14-4-1-5-15-37)30(40)19-7-3-2-6-18(19)29(27)39/h2-3,6-13,36H,1,4-5,14-15H2/b13-12+.
What are the key properties of 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 552.50 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 5380098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).