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

C22H18F6N2O3 — CID 155181463

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)30-18-5-3-14-7-12(1-4-17(14)18)2-6-19(29)31/h1-2,4,6-10,18H,3,5,11H2,(H2,29,31)(H,30,32)/b6-2+
InChIKeyWBVKFKJJRVKYSN-QHHAFSJGSA-N
MW472.39 g/mol
LogP5.14
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 155181463) has the molecular formula C22H18F6N2O3 and a molecular weight of 472.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-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-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID155181463
Molecular FormulaC22H18F6N2O3
Molecular Weight472.39 g/mol
Exact Mass472.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)30-18-5-3-14-7-12(1-4-17(14)18)2-6-19(29)31/h1-2,4,6-10,18H,3,5,11H2,(H2,29,31)(H,30,32)/b6-2+
InChIKeyWBVKFKJJRVKYSN-QHHAFSJGSA-N
XLogP5.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-amino-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-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 155181463) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-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-amino-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-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is NC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is WBVKFKJJRVKYSN-QHHAFSJGSA-N. The full InChI is InChI=1S/C22H18F6N2O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)30-18-5-3-14-7-12(1-4-17(14)18)2-6-19(29)31/h1-2,4,6-10,18H,3,5,11H2,(H2,29,31)(H,30,32)/b6-2+.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 472.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 155181463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).