2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid

C14H20F3N3O3 — CID 22068505

IUPAC2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)C(N)C(=O)NCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O.C2HF3O2/c1-3-9(2)11(13)12(16)15-8-10-5-4-6-14-7-10;3-2(4,5)1(6)7/h4-7,9,11H,3,8,13H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyWAUBDKQAGXKGLE-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.70
Rot. Bonds5

About 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid

2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 22068505) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID22068505
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)C(N)C(=O)NCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O.C2HF3O2/c1-3-9(2)11(13)12(16)15-8-10-5-4-6-14-7-10;3-2(4,5)1(6)7/h4-7,9,11H,3,8,13H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyWAUBDKQAGXKGLE-UHFFFAOYSA-N
XLogP1.70
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
6-amino-2-methyl-N-(pyridin-3-ylmethyl)heptanamide
CID 65292854
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylpentanamide
CID 119763023
(2S,3S)-2-amino-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]pentanamide
CID 63306281
2-phenylmethoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42959352
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 22068505) is 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid is CCC(C)C(N)C(=O)NCc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WAUBDKQAGXKGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.C2HF3O2/c1-3-9(2)11(13)12(16)15-8-10-5-4-6-14-7-10;3-2(4,5)1(6)7/h4-7,9,11H,3,8,13H2,1-2H3,(H,15,16);(H,6,7).
What are the key properties of 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid?
2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 335.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22068505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).