3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide

C18H18F3N3O3 — CID 122516836

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NC3(CO)CC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-6-11(9-22)7-15(23-14)27-13-3-1-2-12(8-13)16(26)24-17(10-25)4-5-17/h1-3,6-8,25H,4-5,9-10,22H2,(H,24,26)
InChIKeyFJPUKTJEFOXMJX-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.61
Rot. Bonds6

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide (PubChem CID 122516836) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide
PubChem CID122516836
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NC3(CO)CC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-6-11(9-22)7-15(23-14)27-13-3-1-2-12(8-13)16(26)24-17(10-25)4-5-17/h1-3,6-8,25H,4-5,9-10,22H2,(H,24,26)
InChIKeyFJPUKTJEFOXMJX-UHFFFAOYSA-N
XLogP2.61
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-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
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]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 46225154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide (CID 122516836) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide is NCc1cc(Oc2cccc(C(=O)NC3(CO)CC3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide?
The InChIKey is FJPUKTJEFOXMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)14-6-11(9-22)7-15(23-14)27-13-3-1-2-12(8-13)16(26)24-17(10-25)4-5-17/h1-3,6-8,25H,4-5,9-10,22H2,(H,24,26).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide has a molecular weight of 381.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[1-(hydroxymethyl)cyclopropyl]benzamide is sourced from PubChem (CID 122516836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).