3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide

C22H18F5N3O2 — CID 139297566

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
SMILESCC(F)(F)c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H18F5N3O2/c1-21(23,24)15-5-3-6-16(11-15)29-20(31)14-4-2-7-17(10-14)32-19-9-13(12-28)8-18(30-19)22(25,26)27/h2-11H,12,28H2,1H3,(H,29,31)
InChIKeyUQVGFGGTKOISKF-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.72
Rot. Bonds6

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide (PubChem CID 139297566) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
PubChem CID139297566
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
SMILESCC(F)(F)c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H18F5N3O2/c1-21(23,24)15-5-3-6-16(11-15)29-20(31)14-4-2-7-17(10-14)32-19-9-13(12-28)8-18(30-19)22(25,26)27/h2-11H,12,28H2,1H3,(H,29,31)
InChIKeyUQVGFGGTKOISKF-UHFFFAOYSA-N
XLogP5.72
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide with MolForge

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Related Compounds

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-hydroxybenzamide
CID 122516842
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902
methyl (3R)-3-[[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pent-4-ynoate;hydrochloride
CID 140828487
3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337430
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine
CID 134330355
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
3-[[3-(2-methylpropoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167969
N-[3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 57386062
8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 122516876

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide (CID 139297566) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide is CC(F)(F)c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
The InChIKey is UQVGFGGTKOISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2/c1-21(23,24)15-5-3-6-16(11-15)29-20(31)14-4-2-7-17(10-14)32-19-9-13(12-28)8-18(30-19)22(25,26)27/h2-11H,12,28H2,1H3,(H,29,31).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide has a molecular weight of 451.40 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide is sourced from PubChem (CID 139297566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).