[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

C19H19F4N3O4 — CID 122536294

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
SMILESCOc1cc(Oc2cc(CN)cc(C(F)(F)F)n2)cc(C(=O)N2CC(O)C(F)C2)c1
InChIInChI=1S/C19H19F4N3O4/c1-29-12-4-11(18(28)26-8-14(20)15(27)9-26)5-13(6-12)30-17-3-10(7-24)2-16(25-17)19(21,22)23/h2-6,14-15,27H,7-9,24H2,1H3
InChIKeyGWJQWOMJUPCQOH-UHFFFAOYSA-N
MW429.37 g/mol
LogP2.51
Rot. Bonds5

About [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone (PubChem CID 122536294) has the molecular formula C19H19F4N3O4 and a molecular weight of 429.37 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
PubChem CID122536294
Molecular FormulaC19H19F4N3O4
Molecular Weight429.37 g/mol
Exact Mass429.13
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
SMILESCOc1cc(Oc2cc(CN)cc(C(F)(F)F)n2)cc(C(=O)N2CC(O)C(F)C2)c1
InChIInChI=1S/C19H19F4N3O4/c1-29-12-4-11(18(28)26-8-14(20)15(27)9-26)5-13(6-12)30-17-3-10(7-24)2-16(25-17)19(21,22)23/h2-6,14-15,27H,7-9,24H2,1H3
InChIKeyGWJQWOMJUPCQOH-UHFFFAOYSA-N
XLogP2.51
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone (CID 122536294) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone is COc1cc(Oc2cc(CN)cc(C(F)(F)F)n2)cc(C(=O)N2CC(O)C(F)C2)c1.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is GWJQWOMJUPCQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O4/c1-29-12-4-11(18(28)26-8-14(20)15(27)9-26)5-13(6-12)30-17-3-10(7-24)2-16(25-17)19(21,22)23/h2-6,14-15,27H,7-9,24H2,1H3.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 429.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-5-methoxyphenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 122536294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).