3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione

C23H25F6N3O2 — CID 66559351

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)c1=O
InChIInChI=1S/C23H25F6N3O2/c24-22(25,26)13-10-14(23(27,28)29)12-15(11-13)30-18-19(21(34)20(18)33)31-16-6-2-3-7-17(16)32-8-4-1-5-9-32/h10-12,16-17,30-31H,1-9H2/t16-,17-/m0/s1
InChIKeyXUZPZFXQOUOXFH-IRXDYDNUSA-N
MW489.46 g/mol
LogP5.27
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 66559351) has the molecular formula C23H25F6N3O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID66559351
Molecular FormulaC23H25F6N3O2
Molecular Weight489.46 g/mol
Exact Mass489.19
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)c1=O
InChIInChI=1S/C23H25F6N3O2/c24-22(25,26)13-10-14(23(27,28)29)12-15(11-13)30-18-19(21(34)20(18)33)31-16-6-2-3-7-17(16)32-8-4-1-5-9-32/h10-12,16-17,30-31H,1-9H2/t16-,17-/m0/s1
InChIKeyXUZPZFXQOUOXFH-IRXDYDNUSA-N
XLogP5.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.27
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-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione (CID 66559351) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)c1=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XUZPZFXQOUOXFH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25F6N3O2/c24-22(25,26)13-10-14(23(27,28)29)12-15(11-13)30-18-19(21(34)20(18)33)31-16-6-2-3-7-17(16)32-8-4-1-5-9-32/h10-12,16-17,30-31H,1-9H2/t16-,17-/m0/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione?
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 489.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 66559351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).