N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide

C45H36F12N2O5 — CID 164950373

IUPACN-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
InChIInChI=1S/C23H19F6NO2.C22H17F6NO3/c1-2-18(31)6-3-13-4-7-19-14(9-13)5-8-20(19)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)20(32)29-19-6-3-13-7-12(2-5-18(13)19)1-4-17(31)11-30/h3-4,6-7,9-12,20H,2,5,8H2,1H3,(H,30,32);1-2,4-5,7-10,19,30H,3,6,11H2,(H,29,32)/b6-3+;4-1+
InChIKeyALFAZGGXFAHZEE-ROFKHBKESA-N
MW912.77 g/mol
LogP10.85
Rot. Bonds10

About N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 164950373) has the molecular formula C45H36F12N2O5 and a molecular weight of 912.77 g/mol. Its IUPAC name is N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID164950373
Molecular FormulaC45H36F12N2O5
Molecular Weight912.77 g/mol
Exact Mass912.24
IUPAC NameN-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
InChIInChI=1S/C23H19F6NO2.C22H17F6NO3/c1-2-18(31)6-3-13-4-7-19-14(9-13)5-8-20(19)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)20(32)29-19-6-3-13-7-12(2-5-18(13)19)1-4-17(31)11-30/h3-4,6-7,9-12,20H,2,5,8H2,1H3,(H,30,32);1-2,4-5,7-10,19,30H,3,6,11H2,(H,29,32)/b6-3+;4-1+
InChIKeyALFAZGGXFAHZEE-ROFKHBKESA-N
XLogP10.85
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.77
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

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Tannase
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N-[5-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
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CID 91418121
N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 140606223
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N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;yttrium;hydrate
CID 155703722
propanamide;N-[5-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]but-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide (CID 164950373) is N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide is CCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.
What is the InChIKey of N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ALFAZGGXFAHZEE-ROFKHBKESA-N. The full InChI is InChI=1S/C23H19F6NO2.C22H17F6NO3/c1-2-18(31)6-3-13-4-7-19-14(9-13)5-8-20(19)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)20(32)29-19-6-3-13-7-12(2-5-18(13)19)1-4-17(31)11-30/h3-4,6-7,9-12,20H,2,5,8H2,1H3,(H,30,32);1-2,4-5,7-10,19,30H,3,6,11H2,(H,29,32)/b6-3+;4-1+.
What are the key properties of N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 912.77 g/mol, XLogP of 10.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 164950373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).