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

C20H23F3N4O3 — CID 122536337

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)C1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)CC1O
InChIInChI=1S/C20H23F3N4O3/c1-26(2)15-10-27(11-16(15)28)19(29)13-4-3-5-14(8-13)30-18-7-12(9-24)6-17(25-18)20(21,22)23/h3-8,15-16,28H,9-11,24H2,1-2H3
InChIKeyJWSIZPAOIFLWKM-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.10
Rot. Bonds5

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

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 122536337) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID122536337
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)C1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)CC1O
InChIInChI=1S/C20H23F3N4O3/c1-26(2)15-10-27(11-16(15)28)19(29)13-4-3-5-14(8-13)30-18-7-12(9-24)6-17(25-18)20(21,22)23/h3-8,15-16,28H,9-11,24H2,1-2H3
InChIKeyJWSIZPAOIFLWKM-UHFFFAOYSA-N
XLogP2.10
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.10
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]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone (CID 122536337) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone is CN(C)C1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)CC1O.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is JWSIZPAOIFLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-26(2)15-10-27(11-16(15)28)19(29)13-4-3-5-14(8-13)30-18-7-12(9-24)6-17(25-18)20(21,22)23/h3-8,15-16,28H,9-11,24H2,1-2H3.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 424.42 g/mol, XLogP of 2.10, 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]phenyl]-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 122536337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).