ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

C31H37F3N2O3 — CID 169061039

IUPACethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(C2CCc3cc(/C(C)=N/OCc4ccc(C5CCCCC5)c(C(F)(F)F)c4)ccc32)C1
InChIInChI=1S/C31H37F3N2O3/c1-3-38-30(37)25-17-36(18-25)29-14-11-24-16-23(10-13-27(24)29)20(2)35-39-19-21-9-12-26(22-7-5-4-6-8-22)28(15-21)31(32,33)34/h9-10,12-13,15-16,22,25,29H,3-8,11,14,17-19H2,1-2H3/b35-20+
InChIKeyFZMYQHWKQBAQKX-JEPNHJGPSA-N
MW542.64 g/mol
LogP7.18
Rot. Bonds8

About ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (PubChem CID 169061039) has the molecular formula C31H37F3N2O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
PubChem CID169061039
Molecular FormulaC31H37F3N2O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Nameethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(C2CCc3cc(/C(C)=N/OCc4ccc(C5CCCCC5)c(C(F)(F)F)c4)ccc32)C1
InChIInChI=1S/C31H37F3N2O3/c1-3-38-30(37)25-17-36(18-25)29-14-11-24-16-23(10-13-27(24)29)20(2)35-39-19-21-9-12-26(22-7-5-4-6-8-22)28(15-21)31(32,33)34/h9-10,12-13,15-16,22,25,29H,3-8,11,14,17-19H2,1-2H3/b35-20+
InChIKeyFZMYQHWKQBAQKX-JEPNHJGPSA-N
XLogP7.18
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (CID 169061039) is ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is CCOC(=O)C1CN(C2CCc3cc(/C(C)=N/OCc4ccc(C5CCCCC5)c(C(F)(F)F)c4)ccc32)C1.
What is the InChIKey of ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The InChIKey is FZMYQHWKQBAQKX-JEPNHJGPSA-N. The full InChI is InChI=1S/C31H37F3N2O3/c1-3-38-30(37)25-17-36(18-25)29-14-11-24-16-23(10-13-27(24)29)20(2)35-39-19-21-9-12-26(22-7-5-4-6-8-22)28(15-21)31(32,33)34/h9-10,12-13,15-16,22,25,29H,3-8,11,14,17-19H2,1-2H3/b35-20+.
What are the key properties of ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is sourced from PubChem (CID 169061039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).