2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid

C21H17F3N2O3 — CID 126586281

IUPAC2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid
SMILESCOc1ccc(-c2ccc(NCc3ccccc3C(F)(F)F)nc2)cc1C(=O)O
InChIInChI=1S/C21H17F3N2O3/c1-29-18-8-6-13(10-16(18)20(27)28)14-7-9-19(25-11-14)26-12-15-4-2-3-5-17(15)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyIREJIEKKJKEIIS-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.09
Rot. Bonds6

About 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid

2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid (PubChem CID 126586281) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid
PubChem CID126586281
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid
SMILESCOc1ccc(-c2ccc(NCc3ccccc3C(F)(F)F)nc2)cc1C(=O)O
InChIInChI=1S/C21H17F3N2O3/c1-29-18-8-6-13(10-16(18)20(27)28)14-7-9-19(25-11-14)26-12-15-4-2-3-5-17(15)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyIREJIEKKJKEIIS-UHFFFAOYSA-N
XLogP5.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoate
CID 126598523
2-chloro-5-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224514
5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid
CID 126598535
4-fluoro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 55591594
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113195006
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 62879966
1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566979
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-2,2-dimethylpropanamide
CID 113012346
1-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-3-phenylurea
CID 113012390
2-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 75470151

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid (CID 126586281) is 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid is COc1ccc(-c2ccc(NCc3ccccc3C(F)(F)F)nc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid?
The InChIKey is IREJIEKKJKEIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-29-18-8-6-13(10-16(18)20(27)28)14-7-9-19(25-11-14)26-12-15-4-2-3-5-17(15)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid?
2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid has a molecular weight of 402.37 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 126586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).