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

C23H20F6N2O4 — CID 155181296

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C23H20F6N2O4/c1-31(19-6-4-15-8-13(2-5-18(15)19)3-7-20(32)30-34)21(33)35-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h2-3,5,7-11,19,34H,4,6,12H2,1H3,(H,30,32)/b7-3+
InChIKeyKECDKIWZKXJIQS-XVNBXDOJSA-N
MW502.41 g/mol
LogP5.50
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 155181296) has the molecular formula C23H20F6N2O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID155181296
Molecular FormulaC23H20F6N2O4
Molecular Weight502.41 g/mol
Exact Mass502.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C23H20F6N2O4/c1-31(19-6-4-15-8-13(2-5-18(15)19)3-7-20(32)30-34)21(33)35-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h2-3,5,7-11,19,34H,4,6,12H2,1H3,(H,30,32)/b7-3+
InChIKeyKECDKIWZKXJIQS-XVNBXDOJSA-N
XLogP5.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 155181296) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is KECDKIWZKXJIQS-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H20F6N2O4/c1-31(19-6-4-15-8-13(2-5-18(15)19)3-7-20(32)30-34)21(33)35-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h2-3,5,7-11,19,34H,4,6,12H2,1H3,(H,30,32)/b7-3+.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 502.41 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 155181296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).