[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C23H19F6NO3 — CID 155181304

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C=O)cc21
InChIInChI=1S/C23H19F6NO3/c1-30(20-7-6-16-5-4-14(3-2-8-31)11-19(16)20)21(32)33-13-15-9-17(22(24,25)26)12-18(10-15)23(27,28)29/h2-5,8-12,20H,6-7,13H2,1H3/b3-2+
InChIKeyQVTDGIGHDCYHCS-NSCUHMNNSA-N
MW471.40 g/mol
LogP6.19
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 155181304) has the molecular formula C23H19F6NO3 and a molecular weight of 471.40 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID155181304
Molecular FormulaC23H19F6NO3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C=O)cc21
InChIInChI=1S/C23H19F6NO3/c1-30(20-7-6-16-5-4-14(3-2-8-31)11-19(16)20)21(32)33-13-15-9-17(22(24,25)26)12-18(10-15)23(27,28)29/h2-5,8-12,20H,6-7,13H2,1H3/b3-2+
InChIKeyQVTDGIGHDCYHCS-NSCUHMNNSA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 155181474
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155169023
3-(3-methyl-2,3-dihydro-1H-inden-5-yl)prop-2-enal
CID 169034672
2,2,2-trifluoroethyl N-(2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 61067994
(3,5-dichlorophenyl)methyl N-methyl-N-(6-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 142601830
(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 146604841
benzene;methanamine;N-(2-oxoethyl)-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 144743643
(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfonylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 161220741
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 155168746
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505713
(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-hydroxyprop-2-enamide
CID 155181080
tert-butyl N-methyl-N-[6-[methyl(propyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 11810576

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 155181304) is [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C=O)cc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is QVTDGIGHDCYHCS-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H19F6NO3/c1-30(20-7-6-16-5-4-14(3-2-8-31)11-19(16)20)21(32)33-13-15-9-17(22(24,25)26)12-18(10-15)23(27,28)29/h2-5,8-12,20H,6-7,13H2,1H3/b3-2+.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 471.40 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 155181304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).