3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione

C29H28ClF3N4O4 — CID 178183440

IUPAC3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2C(=O)C=C(Nc3cccc(C4(NCCc5ccc(Cl)c(C(F)(F)F)c5)CCC4)c3)C2=O)C1=O
InChIInChI=1S/C29H28ClF3N4O4/c1-36-24(38)9-8-23(27(36)41)37-25(39)16-22(26(37)40)35-19-5-2-4-18(15-19)28(11-3-12-28)34-13-10-17-6-7-21(30)20(14-17)29(31,32)33/h2,4-7,14-16,23,34-35H,3,8-13H2,1H3
InChIKeyBDXSRAMLDCNKBU-UHFFFAOYSA-N
MW589.01 g/mol
LogP4.38
Rot. Bonds8

About 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione

3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione (PubChem CID 178183440) has the molecular formula C29H28ClF3N4O4 and a molecular weight of 589.01 g/mol. Its IUPAC name is 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione
PubChem CID178183440
Molecular FormulaC29H28ClF3N4O4
Molecular Weight589.01 g/mol
Exact Mass588.18
IUPAC Name3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2C(=O)C=C(Nc3cccc(C4(NCCc5ccc(Cl)c(C(F)(F)F)c5)CCC4)c3)C2=O)C1=O
InChIInChI=1S/C29H28ClF3N4O4/c1-36-24(38)9-8-23(27(36)41)37-25(39)16-22(26(37)40)35-19-5-2-4-18(15-19)28(11-3-12-28)34-13-10-17-6-7-21(30)20(14-17)29(31,32)33/h2,4-7,14-16,23,34-35H,3,8-13H2,1H3
InChIKeyBDXSRAMLDCNKBU-UHFFFAOYSA-N
XLogP4.38
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.01
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione (CID 178183440) is 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(N2C(=O)C=C(Nc3cccc(C4(NCCc5ccc(Cl)c(C(F)(F)F)c5)CCC4)c3)C2=O)C1=O.
What is the InChIKey of 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione?
The InChIKey is BDXSRAMLDCNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4/c1-36-24(38)9-8-23(27(36)41)37-25(39)16-22(26(37)40)35-19-5-2-4-18(15-19)28(11-3-12-28)34-13-10-17-6-7-21(30)20(14-17)29(31,32)33/h2,4-7,14-16,23,34-35H,3,8-13H2,1H3.
What are the key properties of 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione?
3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 589.01 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethylamino]cyclobutyl]anilino]-2,5-dioxopyrrol-1-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 178183440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).