ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate

C31H37Cl2F3N4O6 — CID 66910484

IUPACethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(OC(C)(C)C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCC(F)(F)F)cn2)c(Cl)cc1Cl
InChIInChI=1S/C31H37Cl2F3N4O6/c1-6-44-28(43)30(4,5)46-24-14-23(21(32)13-22(24)33)45-29(2,3)27(42)39-18-11-19-8-9-20(12-18)40(19)25-10-7-17(15-37-25)26(41)38-16-31(34,35)36/h7,10,13-15,18-20H,6,8-9,11-12,16H2,1-5H3,(H,38,41)(H,39,42)
InChIKeyBFHBVULRWKURIR-UHFFFAOYSA-N
MW689.56 g/mol
LogP5.87
Rot. Bonds11

About ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate

ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate (PubChem CID 66910484) has the molecular formula C31H37Cl2F3N4O6 and a molecular weight of 689.56 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate
PubChem CID66910484
Molecular FormulaC31H37Cl2F3N4O6
Molecular Weight689.56 g/mol
Exact Mass688.20
IUPAC Nameethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(OC(C)(C)C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCC(F)(F)F)cn2)c(Cl)cc1Cl
InChIInChI=1S/C31H37Cl2F3N4O6/c1-6-44-28(43)30(4,5)46-24-14-23(21(32)13-22(24)33)45-29(2,3)27(42)39-18-11-19-8-9-20(12-18)40(19)25-10-7-17(15-37-25)26(41)38-16-31(34,35)36/h7,10,13-15,18-20H,6,8-9,11-12,16H2,1-5H3,(H,38,41)(H,39,42)
InChIKeyBFHBVULRWKURIR-UHFFFAOYSA-N
XLogP5.87
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.56
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate (CID 66910484) is ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cc(OC(C)(C)C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCC(F)(F)F)cn2)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate?
The InChIKey is BFHBVULRWKURIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2F3N4O6/c1-6-44-28(43)30(4,5)46-24-14-23(21(32)13-22(24)33)45-29(2,3)27(42)39-18-11-19-8-9-20(12-18)40(19)25-10-7-17(15-37-25)26(41)38-16-31(34,35)36/h7,10,13-15,18-20H,6,8-9,11-12,16H2,1-5H3,(H,38,41)(H,39,42).
What are the key properties of ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate?
ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate has a molecular weight of 689.56 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-5-[2-methyl-1-oxo-1-[[8-[5-(2,2,2-trifluoroethylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]propan-2-yl]oxyphenoxy]-2-methylpropanoate is sourced from PubChem (CID 66910484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).