4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid

C13H16ClF3N2O2 — CID 60830070

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H16ClF3N2O2/c1-8(2)19(5-3-4-11(20)21)12-10(14)6-9(7-18-12)13(15,16)17/h6-8H,3-5H2,1-2H3,(H,20,21)
InChIKeyLYQVDFRNGUYJMU-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.83
Rot. Bonds6

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid (PubChem CID 60830070) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid
PubChem CID60830070
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H16ClF3N2O2/c1-8(2)19(5-3-4-11(20)21)12-10(14)6-9(7-18-12)13(15,16)17/h6-8H,3-5H2,1-2H3,(H,20,21)
InChIKeyLYQVDFRNGUYJMU-UHFFFAOYSA-N
XLogP3.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid (CID 60830070) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid?
The InChIKey is LYQVDFRNGUYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-8(2)19(5-3-4-11(20)21)12-10(14)6-9(7-18-12)13(15,16)17/h6-8H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid has a molecular weight of 324.73 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60830070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).