[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

C19H19F4N3O3 — CID 122536404

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
SMILESNCc1cc(OCc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H19F4N3O3/c20-14-8-26(9-15(14)27)18(28)13-3-1-2-11(4-13)10-29-17-6-12(7-24)5-16(25-17)19(21,22)23/h1-6,14-15,27H,7-10,24H2
InChIKeyKDSYNTPPPISIJB-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.29
Rot. Bonds5

About [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone (PubChem CID 122536404) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
PubChem CID122536404
Molecular FormulaC19H19F4N3O3
Molecular Weight413.37 g/mol
Exact Mass413.14
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone
SMILESNCc1cc(OCc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H19F4N3O3/c20-14-8-26(9-15(14)27)18(28)13-3-1-2-11(4-13)10-29-17-6-12(7-24)5-16(25-17)19(21,22)23/h1-6,14-15,27H,7-10,24H2
InChIKeyKDSYNTPPPISIJB-UHFFFAOYSA-N
XLogP2.29
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone (CID 122536404) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone is NCc1cc(OCc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is KDSYNTPPPISIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c20-14-8-26(9-15(14)27)18(28)13-3-1-2-11(4-13)10-29-17-6-12(7-24)5-16(25-17)19(21,22)23/h1-6,14-15,27H,7-10,24H2.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 413.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 122536404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).