3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione

C26H23F2N3O3 — CID 18334121

IUPAC3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C(NC(C)c2cc(F)cc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1
InChIInChI=1S/C26H23F2N3O3/c1-14(17-10-18(27)13-19(28)11-17)30-23(15-6-8-21(34-2)9-7-15)16-4-3-5-20(12-16)31-24-22(29)25(32)26(24)33/h3-14,23,30-31H,29H2,1-2H3
InChIKeyHIZYSRNGVKANID-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.34
Rot. Bonds8

About 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 18334121) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione
PubChem CID18334121
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C(NC(C)c2cc(F)cc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1
InChIInChI=1S/C26H23F2N3O3/c1-14(17-10-18(27)13-19(28)11-17)30-23(15-6-8-21(34-2)9-7-15)16-4-3-5-20(12-16)31-24-22(29)25(32)26(24)33/h3-14,23,30-31H,29H2,1-2H3
InChIKeyHIZYSRNGVKANID-UHFFFAOYSA-N
XLogP4.34
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione (CID 18334121) is 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione is COc1ccc(C(NC(C)c2cc(F)cc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1.
What is the InChIKey of 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is HIZYSRNGVKANID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-14(17-10-18(27)13-19(28)11-17)30-23(15-6-8-21(34-2)9-7-15)16-4-3-5-20(12-16)31-24-22(29)25(32)26(24)33/h3-14,23,30-31H,29H2,1-2H3.
What are the key properties of 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 463.48 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[[1-(3,5-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18334121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).