2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid

C19H18F3N3O4 — CID 68740181

IUPAC2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1C(=O)O
InChIInChI=1S/C19H18F3N3O4/c1-29-16-13(18(27)28)6-7-15(23-16)24-8-10-25(11-9-24)17(26)12-4-2-3-5-14(12)19(20,21)22/h2-7H,8-11H2,1H3,(H,27,28)
InChIKeyKTRSCAMPPBPETE-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.77
Rot. Bonds4

About 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 68740181) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID68740181
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1C(=O)O
InChIInChI=1S/C19H18F3N3O4/c1-29-16-13(18(27)28)6-7-15(23-16)24-8-10-25(11-9-24)17(26)12-4-2-3-5-14(12)19(20,21)22/h2-7H,8-11H2,1H3,(H,27,28)
InChIKeyKTRSCAMPPBPETE-UHFFFAOYSA-N
XLogP2.77
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42154432
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46093497
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 141143818
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766734
fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 174490378
2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one
CID 11998982

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 68740181) is 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid is COc1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KTRSCAMPPBPETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-29-16-13(18(27)28)6-7-15(23-16)24-8-10-25(11-9-24)17(26)12-4-2-3-5-14(12)19(20,21)22/h2-7H,8-11H2,1H3,(H,27,28).
What are the key properties of 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 409.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).