ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C37H37F3N4O4 — CID 118628068

IUPACethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc(C5CCN(C(=O)C6CC6)CC5)cc3C)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C37H37F3N4O4/c1-3-47-36(46)28-21-41-44(34(28)37(38,39)40)32-9-5-8-29(42-32)27-7-4-6-24-12-15-31(33(24)27)48-30-14-13-26(20-22(30)2)23-16-18-43(19-17-23)35(45)25-10-11-25/h4-9,13-14,20-21,23,25,31H,3,10-12,15-19H2,1-2H3
InChIKeyJCDHXZLCXOEAIM-UHFFFAOYSA-N
MW658.72 g/mol
LogP7.62
Rot. Bonds8

About ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118628068) has the molecular formula C37H37F3N4O4 and a molecular weight of 658.72 g/mol. Its IUPAC name is ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118628068
Molecular FormulaC37H37F3N4O4
Molecular Weight658.72 g/mol
Exact Mass658.28
IUPAC Nameethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc(C5CCN(C(=O)C6CC6)CC5)cc3C)CC4)n2)c1C(F)(F)F
InChIInChI=1S/C37H37F3N4O4/c1-3-47-36(46)28-21-41-44(34(28)37(38,39)40)32-9-5-8-29(42-32)27-7-4-6-24-12-15-31(33(24)27)48-30-14-13-26(20-22(30)2)23-16-18-43(19-17-23)35(45)25-10-11-25/h4-9,13-14,20-21,23,25,31H,3,10-12,15-19H2,1-2H3
InChIKeyJCDHXZLCXOEAIM-UHFFFAOYSA-N
XLogP7.62
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118628068) is ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Oc3ccc(C5CCN(C(=O)C6CC6)CC5)cc3C)CC4)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is JCDHXZLCXOEAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N4O4/c1-3-47-36(46)28-21-41-44(34(28)37(38,39)40)32-9-5-8-29(42-32)27-7-4-6-24-12-15-31(33(24)27)48-30-14-13-26(20-22(30)2)23-16-18-43(19-17-23)35(45)25-10-11-25/h4-9,13-14,20-21,23,25,31H,3,10-12,15-19H2,1-2H3.
What are the key properties of ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 658.72 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118628068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).