methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C20H19F3N2O2 — CID 58614023

IUPACmethyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H19F3N2O2/c1-27-19(26)9-4-13-2-6-16-15(10-13)5-7-17(16)24-11-14-3-8-18(25-12-14)20(21,22)23/h2-4,6,8-10,12,17,24H,5,7,11H2,1H3/b9-4+
InChIKeyDCVBJLGUOCBODW-RUDMXATFSA-N
MW376.38 g/mol
LogP4.06
Rot. Bonds5

About methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614023) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58614023
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Namemethyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H19F3N2O2/c1-27-19(26)9-4-13-2-6-16-15(10-13)5-7-17(16)24-11-14-3-8-18(25-12-14)20(21,22)23/h2-4,6,8-10,12,17,24H,5,7,11H2,1H3/b9-4+
InChIKeyDCVBJLGUOCBODW-RUDMXATFSA-N
XLogP4.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614023) is methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2NCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is DCVBJLGUOCBODW-RUDMXATFSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-27-19(26)9-4-13-2-6-16-15(10-13)5-7-17(16)24-11-14-3-8-18(25-12-14)20(21,22)23/h2-4,6,8-10,12,17,24H,5,7,11H2,1H3/b9-4+.
What are the key properties of methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 376.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).