2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid

C18H20F3N3O2 — CID 71628763

IUPAC2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1
InChIInChI=1S/C18H20F3N3O2/c1-23(2)16-9-14(18(19,20)21)8-15(22-16)13-6-4-5-12(7-13)10-24(3)11-17(25)26/h4-9H,10-11H2,1-3H3,(H,25,26)
InChIKeyQPXCAKUNOHCWSL-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.35
Rot. Bonds6

About 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid

2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid (PubChem CID 71628763) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid
PubChem CID71628763
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1
InChIInChI=1S/C18H20F3N3O2/c1-23(2)16-9-14(18(19,20)21)8-15(22-16)13-6-4-5-12(7-13)10-24(3)11-17(25)26/h4-9H,10-11H2,1-3H3,(H,25,26)
InChIKeyQPXCAKUNOHCWSL-UHFFFAOYSA-N
XLogP3.35
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid (CID 71628763) is 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1.
What is the InChIKey of 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is QPXCAKUNOHCWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-23(2)16-9-14(18(19,20)21)8-15(22-16)13-6-4-5-12(7-13)10-24(3)11-17(25)26/h4-9H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid?
2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 367.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 71628763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).