ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate

C22H22F3N3O4 — CID 168951161

IUPACethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccon2)CN=C(Nc2c3c(c(C(F)(F)F)c4c2CCC4)CCC3)O1
InChIInChI=1S/C22H22F3N3O4/c1-2-30-19(29)21(16-9-10-31-28-16)11-26-20(32-21)27-18-14-7-3-5-12(14)17(22(23,24)25)13-6-4-8-15(13)18/h9-10H,2-8,11H2,1H3,(H,26,27)
InChIKeyMEVBRXIUNLVOEY-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.93
Rot. Bonds4

About ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate

ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate (PubChem CID 168951161) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate
PubChem CID168951161
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Nameethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccon2)CN=C(Nc2c3c(c(C(F)(F)F)c4c2CCC4)CCC3)O1
InChIInChI=1S/C22H22F3N3O4/c1-2-30-19(29)21(16-9-10-31-28-16)11-26-20(32-21)27-18-14-7-3-5-12(14)17(22(23,24)25)13-6-4-8-15(13)18/h9-10H,2-8,11H2,1H3,(H,26,27)
InChIKeyMEVBRXIUNLVOEY-UHFFFAOYSA-N
XLogP3.93
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate (CID 168951161) is ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate is CCOC(=O)C1(c2ccon2)CN=C(Nc2c3c(c(C(F)(F)F)c4c2CCC4)CCC3)O1.
What is the InChIKey of ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate?
The InChIKey is MEVBRXIUNLVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-2-30-19(29)21(16-9-10-31-28-16)11-26-20(32-21)27-18-14-7-3-5-12(14)17(22(23,24)25)13-6-4-8-15(13)18/h9-10H,2-8,11H2,1H3,(H,26,27).
What are the key properties of ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate?
ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 168951161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).