3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione

C20H20F6N2O2 — CID 132527776

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
SMILESCN(C)[C@@H]1CCCC[C@H]1c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C20H20F6N2O2/c1-28(2)14-6-4-3-5-13(14)15-16(18(30)17(15)29)27-12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h7-9,13-14,27H,3-6H2,1-2H3/t13-,14-/m1/s1
InChIKeyIXRGZSBBUJUEKA-ZIAGYGMSSA-N
MW434.38 g/mol
LogP4.65
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione (PubChem CID 132527776) has the molecular formula C20H20F6N2O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
PubChem CID132527776
Molecular FormulaC20H20F6N2O2
Molecular Weight434.38 g/mol
Exact Mass434.14
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
SMILESCN(C)[C@@H]1CCCC[C@H]1c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C20H20F6N2O2/c1-28(2)14-6-4-3-5-13(14)15-16(18(30)17(15)29)27-12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h7-9,13-14,27H,3-6H2,1-2H3/t13-,14-/m1/s1
InChIKeyIXRGZSBBUJUEKA-ZIAGYGMSSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione (CID 132527776) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione is CN(C)[C@@H]1CCCC[C@H]1c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione?
The InChIKey is IXRGZSBBUJUEKA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H20F6N2O2/c1-28(2)14-6-4-3-5-13(14)15-16(18(30)17(15)29)27-12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h7-9,13-14,27H,3-6H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione?
3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione has a molecular weight of 434.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 132527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).