3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione

C19H14F2N2O3 — CID 118649461

IUPAC3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(F)cc(F)c2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O
InChIInChI=1S/C19H14F2N2O3/c20-10-6-11(21)8-12(7-10)22-16-17(19(26)18(16)25)23-15-13-4-2-1-3-9(13)5-14(15)24/h1-4,6-8,14-15,22-24H,5H2/t14-,15+/m1/s1
InChIKeyBCBZDEPXRGUSRR-CABCVRRESA-N
MW356.33 g/mol
LogP2.37
Rot. Bonds4

About 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione

3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 118649461) has the molecular formula C19H14F2N2O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID118649461
Molecular FormulaC19H14F2N2O3
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2cc(F)cc(F)c2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O
InChIInChI=1S/C19H14F2N2O3/c20-10-6-11(21)8-12(7-10)22-16-17(19(26)18(16)25)23-15-13-4-2-1-3-9(13)5-14(15)24/h1-4,6-8,14-15,22-24H,5H2/t14-,15+/m1/s1
InChIKeyBCBZDEPXRGUSRR-CABCVRRESA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.37
H-Bond Donors ≤ 53
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-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione (CID 118649461) is 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2cc(F)cc(F)c2)c(N[C@H]2c3ccccc3C[C@H]2O)c1=O.
What is the InChIKey of 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is BCBZDEPXRGUSRR-CABCVRRESA-N. The full InChI is InChI=1S/C19H14F2N2O3/c20-10-6-11(21)8-12(7-10)22-16-17(19(26)18(16)25)23-15-13-4-2-1-3-9(13)5-14(15)24/h1-4,6-8,14-15,22-24H,5H2/t14-,15+/m1/s1.
What are the key properties of 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 356.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoroanilino)-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118649461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).