5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C20H20F3N3O6 — CID 136575807

IUPAC5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C1CNCCN1C(=O)c1ccc(C(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O4.C2HF3O2/c1-25-16-5-3-2-4-13(16)15-11-19-8-9-21(15)17(22)12-6-7-14(18(23)24)20-10-12;3-2(4,5)1(6)7/h2-7,10,15,19H,8-9,11H2,1H3,(H,23,24);(H,6,7)
InChIKeyNLZYDCWTJQIJLB-UHFFFAOYSA-N
MW455.39 g/mol
LogP2.21
Rot. Bonds4

About 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136575807) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136575807
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Name5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C1CNCCN1C(=O)c1ccc(C(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O4.C2HF3O2/c1-25-16-5-3-2-4-13(16)15-11-19-8-9-21(15)17(22)12-6-7-14(18(23)24)20-10-12;3-2(4,5)1(6)7/h2-7,10,15,19H,8-9,11H2,1H3,(H,23,24);(H,6,7)
InChIKeyNLZYDCWTJQIJLB-UHFFFAOYSA-N
XLogP2.21
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 120734460
[2-(2-methoxyphenyl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120732780
[2-(2-methoxyphenyl)piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 120733240
(4-ethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733353
(3,4-diethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733355
imidazo[1,2-a]pyridin-6-yl-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735170
[(2S)-2-(2-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 129349791
[2-(2-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 110109299
[4-[2-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]urea
CID 120733655
(3-aminopyrazin-2-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120735210
[2-(2-methoxyphenyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120734013
[4-(cyclopropylmethoxy)phenyl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733542

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136575807) is 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccccc1C1CNCCN1C(=O)c1ccc(C(=O)O)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NLZYDCWTJQIJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4.C2HF3O2/c1-25-16-5-3-2-4-13(16)15-11-19-8-9-21(15)17(22)12-6-7-14(18(23)24)20-10-12;3-2(4,5)1(6)7/h2-7,10,15,19H,8-9,11H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136575807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).