5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid

C21H16ClF3N2O4 — CID 126598535

IUPAC5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)cc2Cl)cc1C(=O)O
InChIInChI=1S/C21H16ClF3N2O4/c1-30-18-6-5-13(8-15(18)20(28)29)16-11-27-19(9-17(16)22)26-10-12-3-2-4-14(7-12)31-21(23,24)25/h2-9,11H,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyRNLYEGGUIUSQBY-UHFFFAOYSA-N
MW452.82 g/mol
LogP5.62
Rot. Bonds7

About 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid

5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid (PubChem CID 126598535) has the molecular formula C21H16ClF3N2O4 and a molecular weight of 452.82 g/mol. Its IUPAC name is 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid
PubChem CID126598535
Molecular FormulaC21H16ClF3N2O4
Molecular Weight452.82 g/mol
Exact Mass452.08
IUPAC Name5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)cc2Cl)cc1C(=O)O
InChIInChI=1S/C21H16ClF3N2O4/c1-30-18-6-5-13(8-15(18)20(28)29)16-11-27-19(9-17(16)22)26-10-12-3-2-4-14(7-12)31-21(23,24)25/h2-9,11H,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyRNLYEGGUIUSQBY-UHFFFAOYSA-N
XLogP5.62
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

methyl 2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoate
CID 126598523
1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566979
trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566954
3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126566961
2-[3-methoxy-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 126567038
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
7-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2H-indazole-3-carboxylic acid
CID 126567048
2-methoxy-5-[6-[[2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]benzoic acid
CID 126586281
2-[3-cyano-2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126567028
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 126599009
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634030

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid (CID 126598535) is 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid is COc1ccc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)cc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid?
The InChIKey is RNLYEGGUIUSQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4/c1-30-18-6-5-13(8-15(18)20(28)29)16-11-27-19(9-17(16)22)26-10-12-3-2-4-14(7-12)31-21(23,24)25/h2-9,11H,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid?
5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid has a molecular weight of 452.82 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-methoxybenzoic acid is sourced from PubChem (CID 126598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).