3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C21H19F3N4O2S — CID 162667876

IUPAC3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)15-11-13(4-5-16(15)28-7-9-31-10-8-28)27-18-17(19(29)20(18)30)26-12-14-3-1-2-6-25-14/h1-6,11,26-27H,7-10,12H2
InChIKeyZTCANTVKKZODRZ-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.61
Rot. Bonds6

About 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 162667876) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID162667876
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)15-11-13(4-5-16(15)28-7-9-31-10-8-28)27-18-17(19(29)20(18)30)26-12-14-3-1-2-6-25-14/h1-6,11,26-27H,7-10,12H2
InChIKeyZTCANTVKKZODRZ-UHFFFAOYSA-N
XLogP3.61
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 162667876) is 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is ZTCANTVKKZODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)15-11-13(4-5-16(15)28-7-9-31-10-8-28)27-18-17(19(29)20(18)30)26-12-14-3-1-2-6-25-14/h1-6,11,26-27H,7-10,12H2.
What are the key properties of 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 448.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylamino)-4-[4-thiomorpholin-4-yl-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162667876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).