N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate

C20H17F6NO3Y — CID 155703722

IUPACN-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate
SMILESO.O=C(NC1CCc2cc(/C=C/O)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Y]
InChIInChI=1S/C20H15F6NO2.H2O.Y/c21-19(22,23)14-8-13(9-15(10-14)20(24,25)26)18(29)27-17-4-2-12-7-11(5-6-28)1-3-16(12)17;;/h1,3,5-10,17,28H,2,4H2,(H,27,29);1H2;/b6-5+;;
InChIKeyQEZJISBHCXPBDY-TXOOBNKBSA-N
MW522.25 g/mol
LogP4.84
Rot. Bonds3

About N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate

N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate (PubChem CID 155703722) has the molecular formula C20H17F6NO3Y and a molecular weight of 522.25 g/mol. Its IUPAC name is N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate.

Molecular Properties

Compound NameN-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate
PubChem CID155703722
Molecular FormulaC20H17F6NO3Y
Molecular Weight522.25 g/mol
Exact Mass522.02
IUPAC NameN-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate
SMILESO.O=C(NC1CCc2cc(/C=C/O)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Y]
InChIInChI=1S/C20H15F6NO2.H2O.Y/c21-19(22,23)14-8-13(9-15(10-14)20(24,25)26)18(29)27-17-4-2-12-7-11(5-6-28)1-3-16(12)17;;/h1,3,5-10,17,28H,2,4H2,(H,27,29);1H2;/b6-5+;;
InChIKeyQEZJISBHCXPBDY-TXOOBNKBSA-N
XLogP4.84
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.25
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10137967
6-Methyl-biphenyl-3,4''-dicarboxylic acid 3-cyclopropylamide 4''-[(3-hydroxy-propyl)-amide]
CID 44578533
N-(4-hydroxybutyl)-1,2-dihydro-5-acenaphthylenecarboxamide
CID 2230087
(R)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10203447
US10550073, Example 32
CID 135293945
N-(2,3-dihydro-1H-inden-2-yl)-2-fluorobenzamide
CID 16460429
N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-phenylbenzamide
CID 118929052
N-(1,2,3,5,6,7-Hexahydro-s-indacen-1-yl)benzamide
CID 3058670
N-(2-hydroxyethyl)-9-oxofluorene-2-carboxamide
CID 25188167
N-(3-hydroxypropyl)-9-oxofluorene-2-carboxamide
CID 25188168
N-(4-hydroxybutyl)-9-oxofluorene-2-carboxamide
CID 25188170
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 45867857

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate?
The IUPAC name of N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate (CID 155703722) is N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate.
What is the SMILES notation for N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate?
The canonical SMILES for N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate is O.O=C(NC1CCc2cc(/C=C/O)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Y].
What is the InChIKey of N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate?
The InChIKey is QEZJISBHCXPBDY-TXOOBNKBSA-N. The full InChI is InChI=1S/C20H15F6NO2.H2O.Y/c21-19(22,23)14-8-13(9-15(10-14)20(24,25)26)18(29)27-17-4-2-12-7-11(5-6-28)1-3-16(12)17;;/h1,3,5-10,17,28H,2,4H2,(H,27,29);1H2;/b6-5+;;.
What are the key properties of N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate?
N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate has a molecular weight of 522.25 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate is sourced from PubChem (CID 155703722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).