methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate

C16H14F3N3O3 — CID 122516883

IUPACmethyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H14F3N3O3/c1-25-15(24)11-4-2-3-10(7-11)14(23)22-13-6-9(8-20)5-12(21-13)16(17,18)19/h2-7H,8,20H2,1H3,(H,21,22,23)
InChIKeyCVPXHDQGCQSZFO-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.60
Rot. Bonds4

About methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate

methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate (PubChem CID 122516883) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate
PubChem CID122516883
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Namemethyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H14F3N3O3/c1-25-15(24)11-4-2-3-10(7-11)14(23)22-13-6-9(8-20)5-12(21-13)16(17,18)19/h2-7H,8,20H2,1H3,(H,21,22,23)
InChIKeyCVPXHDQGCQSZFO-UHFFFAOYSA-N
XLogP2.60
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate (CID 122516883) is methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cc(CN)cc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate?
The InChIKey is CVPXHDQGCQSZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-25-15(24)11-4-2-3-10(7-11)14(23)22-13-6-9(8-20)5-12(21-13)16(17,18)19/h2-7H,8,20H2,1H3,(H,21,22,23).
What are the key properties of methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate?
methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate has a molecular weight of 353.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoate is sourced from PubChem (CID 122516883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).