3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid

C15H19ClF3N3O3 — CID 120520175

IUPAC3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H19ClF3N3O3/c1-9(2)22(6-4-13(24)25)12(23)3-5-20-14-11(16)7-10(8-21-14)15(17,18)19/h7-9H,3-6H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyJBSVDYQBEFUHML-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.27
Rot. Bonds8

About 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid

3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid (PubChem CID 120520175) has the molecular formula C15H19ClF3N3O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid
PubChem CID120520175
Molecular FormulaC15H19ClF3N3O3
Molecular Weight381.78 g/mol
Exact Mass381.11
IUPAC Name3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H19ClF3N3O3/c1-9(2)22(6-4-13(24)25)12(23)3-5-20-14-11(16)7-10(8-21-14)15(17,18)19/h7-9H,3-6H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyJBSVDYQBEFUHML-UHFFFAOYSA-N
XLogP3.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid with MolForge

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Related Compounds

2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-methylamino]acetic acid
CID 119346564
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylbutanoic acid
CID 65226413
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
N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
CID 119627496
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 43388784
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-propyl-N-pyrrolidin-3-ylpropanamide;dihydrochloride
CID 119531011

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid (CID 120520175) is 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid?
The InChIKey is JBSVDYQBEFUHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O3/c1-9(2)22(6-4-13(24)25)12(23)3-5-20-14-11(16)7-10(8-21-14)15(17,18)19/h7-9H,3-6H2,1-2H3,(H,20,21)(H,24,25).
What are the key properties of 3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid?
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-propan-2-ylamino]propanoic acid has a molecular weight of 381.78 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 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]propanoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).