4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid

C24H22F3N3O3 — CID 169272498

IUPAC4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)20-10-16(9-18(11-20)19-12-22(31)14-28-13-19)15-29-5-7-30(8-6-29)21-3-1-17(2-4-21)23(32)33/h1-4,9-14,31H,5-8,15H2,(H,32,33)
InChIKeyTULBKMIAJYPBNA-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.49
Rot. Bonds5

About 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 169272498) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
PubChem CID169272498
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)20-10-16(9-18(11-20)19-12-22(31)14-28-13-19)15-29-5-7-30(8-6-29)21-3-1-17(2-4-21)23(32)33/h1-4,9-14,31H,5-8,15H2,(H,32,33)
InChIKeyTULBKMIAJYPBNA-UHFFFAOYSA-N
XLogP4.49
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064521
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
4-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064555
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
N,N-diethyl-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272776
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271345
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169272991
4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
CID 175746018

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid (CID 169272498) is 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(Cc3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is TULBKMIAJYPBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)20-10-16(9-18(11-20)19-12-22(31)14-28-13-19)15-29-5-7-30(8-6-29)21-3-1-17(2-4-21)23(32)33/h1-4,9-14,31H,5-8,15H2,(H,32,33).
What are the key properties of 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 457.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 169272498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).