methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate

C23H17F7N2O2 — CID 73352462

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate
SMILESCOC(=O)C(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F7N2O2/c1-34-21(33)20(13-8-15(22(25,26)27)10-16(9-13)23(28,29)30)32-12-14-11-31-7-6-17(14)18-4-2-3-5-19(18)24/h2-11,20,32H,12H2,1H3
InChIKeyGEMHCOAHIKZOMD-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.93
Rot. Bonds6

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate (PubChem CID 73352462) has the molecular formula C23H17F7N2O2 and a molecular weight of 486.39 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate
PubChem CID73352462
Molecular FormulaC23H17F7N2O2
Molecular Weight486.39 g/mol
Exact Mass486.12
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate
SMILESCOC(=O)C(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F7N2O2/c1-34-21(33)20(13-8-15(22(25,26)27)10-16(9-13)23(28,29)30)32-12-14-11-31-7-6-17(14)18-4-2-3-5-19(18)24/h2-11,20,32H,12H2,1H3
InChIKeyGEMHCOAHIKZOMD-UHFFFAOYSA-N
XLogP5.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate (CID 73352462) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate is COC(=O)C(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate?
The InChIKey is GEMHCOAHIKZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N2O2/c1-34-21(33)20(13-8-15(22(25,26)27)10-16(9-13)23(28,29)30)32-12-14-11-31-7-6-17(14)18-4-2-3-5-19(18)24/h2-11,20,32H,12H2,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate has a molecular weight of 486.39 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate is sourced from PubChem (CID 73352462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).