methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate

C21H16F3N3O4 — CID 71574661

IUPACmethyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F3N3O4/c1-30-19(28)13-7-9-15(10-8-13)26-20(29)27-17-6-3-11-25-18(17)31-16-5-2-4-14(12-16)21(22,23)24/h2-12H,1H3,(H2,26,27,29)
InChIKeyYTHXPZXQHDFJCY-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.32
Rot. Bonds5

About methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate

methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate (PubChem CID 71574661) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
PubChem CID71574661
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Namemethyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F3N3O4/c1-30-19(28)13-7-9-15(10-8-13)26-20(29)27-17-6-3-11-25-18(17)31-16-5-2-4-14(12-16)21(22,23)24/h2-12H,1H3,(H2,26,27,29)
InChIKeyYTHXPZXQHDFJCY-UHFFFAOYSA-N
XLogP5.32
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate (CID 71574661) is methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate?
The InChIKey is YTHXPZXQHDFJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-30-19(28)13-7-9-15(10-8-13)26-20(29)27-17-6-3-11-25-18(17)31-16-5-2-4-14(12-16)21(22,23)24/h2-12H,1H3,(H2,26,27,29).
What are the key properties of methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate?
methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate has a molecular weight of 431.37 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate is sourced from PubChem (CID 71574661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).