3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C22H26F3N3O2 — CID 44817278

IUPAC3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)c1=O
InChIInChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m1/s1
InChIKeyJRSCPJJNZMRAQS-IAGOWNOFSA-N
MW421.46 g/mol
LogP4.25
Rot. Bonds5

About 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 44817278) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID44817278
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(C(F)(F)F)cc2)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)c1=O
InChIInChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m1/s1
InChIKeyJRSCPJJNZMRAQS-IAGOWNOFSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-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 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 44817278) is 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc(C(F)(F)F)cc2)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)c1=O.
What is the InChIKey of 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is JRSCPJJNZMRAQS-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 421.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44817278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).