3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C19H22F3N3O2 — CID 146156916

IUPAC3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C1CCCCC1Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C19H22F3N3O2/c1-25(2)14-6-4-3-5-13(14)24-16-15(17(26)18(16)27)23-12-9-7-11(8-10-12)19(20,21)22/h7-10,13-14,23-24H,3-6H2,1-2H3
InChIKeyUOUAWFWMBUSTAF-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.33
Rot. Bonds5

About 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 146156916) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID146156916
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN(C)C1CCCCC1Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIInChI=1S/C19H22F3N3O2/c1-25(2)14-6-4-3-5-13(14)24-16-15(17(26)18(16)27)23-12-9-7-11(8-10-12)19(20,21)22/h7-10,13-14,23-24H,3-6H2,1-2H3
InChIKeyUOUAWFWMBUSTAF-UHFFFAOYSA-N
XLogP3.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 146156916) is 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is CN(C)C1CCCCC1Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O.
What is the InChIKey of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is UOUAWFWMBUSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-25(2)14-6-4-3-5-13(14)24-16-15(17(26)18(16)27)23-12-9-7-11(8-10-12)19(20,21)22/h7-10,13-14,23-24H,3-6H2,1-2H3.
What are the key properties of 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 381.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)cyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).