3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide

C19H20F3N3O4 — CID 122536340

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)N[C@H]3COCC[C@@H]3O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)16-6-11(9-23)7-17(25-16)29-13-3-1-2-12(8-13)18(27)24-14-10-28-5-4-15(14)26/h1-3,6-8,14-15,26H,4-5,9-10,23H2,(H,24,27)/t14-,15-/m0/s1
InChIKeyYKIREQZRXFJDDM-GJZGRUSLSA-N
MW411.38 g/mol
LogP2.23
Rot. Bonds5

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide (PubChem CID 122536340) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide
PubChem CID122536340
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)N[C@H]3COCC[C@@H]3O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)16-6-11(9-23)7-17(25-16)29-13-3-1-2-12(8-13)18(27)24-14-10-28-5-4-15(14)26/h1-3,6-8,14-15,26H,4-5,9-10,23H2,(H,24,27)/t14-,15-/m0/s1
InChIKeyYKIREQZRXFJDDM-GJZGRUSLSA-N
XLogP2.23
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Pat-1251
CID 122536283
N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethoxy]pyridin-2-yl]benzamide
CID 44206579
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
CID 46190732
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46191766
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide;hydrochloride
CID 122516185
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-methoxybenzamide;hydrochloride
CID 122516830
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylbenzamide;hydrochloride
CID 122516959
[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 132253032
PAT-1251 Hydrochloride
CID 132253084
[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone;dihydrochloride
CID 132253106
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-(2-sulfamoylethyl)benzamide;hydrochloride
CID 132253144
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[(2R)-2,3-dihydroxypropyl]benzamide;hydrochloride
CID 132253151

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide (CID 122536340) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide is NCc1cc(Oc2cccc(C(=O)N[C@H]3COCC[C@@H]3O)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide?
The InChIKey is YKIREQZRXFJDDM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c20-19(21,22)16-6-11(9-23)7-17(25-16)29-13-3-1-2-12(8-13)18(27)24-14-10-28-5-4-15(14)26/h1-3,6-8,14-15,26H,4-5,9-10,23H2,(H,24,27)/t14-,15-/m0/s1.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide has a molecular weight of 411.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 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]-N-[(3S,4S)-4-hydroxyoxan-3-yl]benzamide is sourced from PubChem (CID 122536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).