methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C23H21F6NO2 — CID 155181180

IUPACmethyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29/h2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3/b7-3+
InChIKeyTVTRGRFDXPSKHX-XVNBXDOJSA-N
MW457.41 g/mol
LogP5.73
Rot. Bonds6

About methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155181180) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID155181180
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Namemethyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29/h2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3/b7-3+
InChIKeyTVTRGRFDXPSKHX-XVNBXDOJSA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
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 methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 155181180) is methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is TVTRGRFDXPSKHX-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-32-21(31)7-3-14-2-5-19-16(10-14)4-6-20(19)30-9-8-15-11-17(22(24,25)26)13-18(12-15)23(27,28)29/h2-3,5,7,10-13,20,30H,4,6,8-9H2,1H3/b7-3+.
What are the key properties of methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 457.41 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 155181180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).