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

C22H23F3N2O3 — CID 58613946

IUPACmethyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H23F3N2O3/c1-30-21(29)9-4-15-2-6-18-17(12-15)5-7-19(18)27(10-11-28)14-16-3-8-20(26-13-16)22(23,24)25/h2-4,6,8-9,12-13,19,28H,5,7,10-11,14H2,1H3/b9-4+
InChIKeyCHQUHOIFJADFNX-RUDMXATFSA-N
MW420.43 g/mol
LogP3.77
Rot. Bonds7

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

methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613946) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613946
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Namemethyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H23F3N2O3/c1-30-21(29)9-4-15-2-6-18-17(12-15)5-7-19(18)27(10-11-28)14-16-3-8-20(26-13-16)22(23,24)25/h2-4,6,8-9,12-13,19,28H,5,7,10-11,14H2,1H3/b9-4+
InChIKeyCHQUHOIFJADFNX-RUDMXATFSA-N
XLogP3.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613946) is methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is CHQUHOIFJADFNX-RUDMXATFSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-30-21(29)9-4-15-2-6-18-17(12-15)5-7-19(18)27(10-11-28)14-16-3-8-20(26-13-16)22(23,24)25/h2-4,6,8-9,12-13,19,28H,5,7,10-11,14H2,1H3/b9-4+.
What are the key properties of methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 420.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-hydroxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).