3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid

C13H15ClF3N3O3 — CID 119347900

IUPAC3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N3O3/c1-7(4-11(22)23)20-10(21)2-3-18-12-9(14)5-8(6-19-12)13(15,16)17/h5-7H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyKVUFVUCWYGWUAV-UHFFFAOYSA-N
MW353.73 g/mol
LogP2.54
Rot. Bonds7

About 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid

3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid (PubChem CID 119347900) has the molecular formula C13H15ClF3N3O3 and a molecular weight of 353.73 g/mol. Its IUPAC name is 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
PubChem CID119347900
Molecular FormulaC13H15ClF3N3O3
Molecular Weight353.73 g/mol
Exact Mass353.08
IUPAC Name3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N3O3/c1-7(4-11(22)23)20-10(21)2-3-18-12-9(14)5-8(6-19-12)13(15,16)17/h5-7H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyKVUFVUCWYGWUAV-UHFFFAOYSA-N
XLogP2.54
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid with MolForge

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 95341584
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120652715
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid
CID 120520175
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
CID 119627496
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-methylamino]acetic acid
CID 119346564
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
N-(2-amino-2-ethylbutyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119641211
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
CID 65226413

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid?
The IUPAC name of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid (CID 119347900) is 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid?
The InChIKey is KVUFVUCWYGWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3/c1-7(4-11(22)23)20-10(21)2-3-18-12-9(14)5-8(6-19-12)13(15,16)17/h5-7H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid?
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid has a molecular weight of 353.73 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid is sourced from PubChem (CID 119347900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).