2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid

C24H23N3O3 — CID 53270719

IUPAC2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H23N3O3/c28-23(21-20(24(29)30)12-7-13-25-21)27-16-14-26(15-17-27)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,22H,14-17H2,(H,29,30)
InChIKeyXFMFTPLLTXTMBW-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.33
Rot. Bonds5

About 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid

2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid (PubChem CID 53270719) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
PubChem CID53270719
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H23N3O3/c28-23(21-20(24(29)30)12-7-13-25-21)27-16-14-26(15-17-27)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,22H,14-17H2,(H,29,30)
InChIKeyXFMFTPLLTXTMBW-UHFFFAOYSA-N
XLogP3.33
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 166404625
(4-benzhydrylpiperazin-1-yl)-(5,6-dimethylpyrimidin-4-yl)methanone
CID 146074737
2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 53270741
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
2-(4-benzoylpiperidine-1-carbonyl)pyridine-3-carboxylic acid
CID 122106252
2-(3,4,5-trimethylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
CID 114543527
2-[4-(dimethylamino)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 63615245
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
(4-benzhydrylpiperazin-1-yl)-quinoxalin-6-ylmethanone
CID 9337084
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid (CID 53270719) is 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid?
The InChIKey is XFMFTPLLTXTMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-23(21-20(24(29)30)12-7-13-25-21)27-16-14-26(15-17-27)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,22H,14-17H2,(H,29,30).
What are the key properties of 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid?
2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 53270719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).