methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate

C23H16F7N3O4 — CID 86670790

IUPACmethyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1c(F)cccc1OC
InChIInChI=1S/C23H16F7N3O4/c1-36-16-5-3-4-14(24)20(16)13-6-7-31-10-15(13)33(11-19(34)37-2)21(35)12-8-17(22(25,26)27)32-18(9-12)23(28,29)30/h3-10H,11H2,1-2H3
InChIKeyUPMYDEDBBSTRKL-UHFFFAOYSA-N
MW531.38 g/mol
LogP5.15
Rot. Bonds6

About methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate

methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate (PubChem CID 86670790) has the molecular formula C23H16F7N3O4 and a molecular weight of 531.38 g/mol. Its IUPAC name is methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate
PubChem CID86670790
Molecular FormulaC23H16F7N3O4
Molecular Weight531.38 g/mol
Exact Mass531.10
IUPAC Namemethyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1c(F)cccc1OC
InChIInChI=1S/C23H16F7N3O4/c1-36-16-5-3-4-14(24)20(16)13-6-7-31-10-15(13)33(11-19(34)37-2)21(35)12-8-17(22(25,26)27)32-18(9-12)23(28,29)30/h3-10H,11H2,1-2H3
InChIKeyUPMYDEDBBSTRKL-UHFFFAOYSA-N
XLogP5.15
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate?
The IUPAC name of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate (CID 86670790) is methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate?
The canonical SMILES for methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate is COC(=O)CN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1c(F)cccc1OC.
What is the InChIKey of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate?
The InChIKey is UPMYDEDBBSTRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N3O4/c1-36-16-5-3-4-14(24)20(16)13-6-7-31-10-15(13)33(11-19(34)37-2)21(35)12-8-17(22(25,26)27)32-18(9-12)23(28,29)30/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate?
methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate has a molecular weight of 531.38 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-bis(trifluoromethyl)pyridine-4-carbonyl]-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]amino]acetate is sourced from PubChem (CID 86670790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).