3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid

C21H17F3N2O2 — CID 66857601

IUPAC3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NCCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)17-7-1-4-14(12-17)10-11-25-19-9-3-8-18(26-19)15-5-2-6-16(13-15)20(27)28/h1-9,12-13H,10-11H2,(H,25,26)(H,27,28)
InChIKeyPBPDGPNUPWGVPV-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.12
Rot. Bonds6

About 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid

3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid (PubChem CID 66857601) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
PubChem CID66857601
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NCCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)17-7-1-4-14(12-17)10-11-25-19-9-3-8-18(26-19)15-5-2-6-16(13-15)20(27)28/h1-9,12-13H,10-11H2,(H,25,26)(H,27,28)
InChIKeyPBPDGPNUPWGVPV-UHFFFAOYSA-N
XLogP5.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzamide
CID 58103508
2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid
CID 66836468
1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086963
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
N'-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethane-1,2-diamine
CID 56947356
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 175527082
1-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-amine
CID 166246765
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid (CID 66857601) is 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2cccc(NCCc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid?
The InChIKey is PBPDGPNUPWGVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c22-21(23,24)17-7-1-4-14(12-17)10-11-25-19-9-3-8-18(26-19)15-5-2-6-16(13-15)20(27)28/h1-9,12-13H,10-11H2,(H,25,26)(H,27,28).
What are the key properties of 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid?
3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid has a molecular weight of 386.37 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 66857601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).