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

C45H38F12N4O7 — CID 165023591

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NO
InChIInChI=1S/C23H20F6N2O3.C22H18F6N2O4/c1-30-20(32)7-3-13-2-5-18-15(8-13)4-6-19(18)31-21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-34-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(31)30-33/h2-3,5,7-11,19H,4,6,12H2,1H3,(H,30,32)(H,31,33);1-2,4,6-10,18,33H,3,5,11H2,(H,29,32)(H,30,31)/b7-3+;6-2+
InChIKeyLNNGTYGFTPYRHX-OGXNGCGUSA-N
MW974.80 g/mol
LogP10.55
Rot. Bonds10

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

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165023591) has the molecular formula C45H38F12N4O7 and a molecular weight of 974.80 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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID165023591
Molecular FormulaC45H38F12N4O7
Molecular Weight974.80 g/mol
Exact Mass974.25
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NO
InChIInChI=1S/C23H20F6N2O3.C22H18F6N2O4/c1-30-20(32)7-3-13-2-5-18-15(8-13)4-6-19(18)31-21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-34-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(31)30-33/h2-3,5,7-11,19H,4,6,12H2,1H3,(H,30,32)(H,31,33);1-2,4,6-10,18,33H,3,5,11H2,(H,29,32)(H,30,31)/b7-3+;6-2+
InChIKeyLNNGTYGFTPYRHX-OGXNGCGUSA-N
XLogP10.55
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.80
LogP ≤ 510.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165023591) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-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-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NO.
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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is LNNGTYGFTPYRHX-OGXNGCGUSA-N. The full InChI is InChI=1S/C23H20F6N2O3.C22H18F6N2O4/c1-30-20(32)7-3-13-2-5-18-15(8-13)4-6-19(18)31-21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-34-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(31)30-33/h2-3,5,7-11,19H,4,6,12H2,1H3,(H,30,32)(H,31,33);1-2,4,6-10,18,33H,3,5,11H2,(H,29,32)(H,30,31)/b7-3+;6-2+.
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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 974.80 g/mol, XLogP of 10.55, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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]carbamate;[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165023591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).