4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid

C21H20N4O3 — CID 71065837

IUPAC4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H20N4O3/c26-19(16-6-8-18(9-7-16)25-14-22-23-15-25)24-12-10-21(11-13-24,20(27)28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,27,28)
InChIKeyPNBMFXIDRJIILC-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.53
Rot. Bonds4

About 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid

4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 71065837) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
PubChem CID71065837
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H20N4O3/c26-19(16-6-8-18(9-7-16)25-14-22-23-15-25)24-12-10-21(11-13-24,20(27)28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,27,28)
InChIKeyPNBMFXIDRJIILC-UHFFFAOYSA-N
XLogP2.53
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45338237
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68508237
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512840
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1-(3-methyl-1-phenylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168408
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid (CID 71065837) is 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid is O=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is PNBMFXIDRJIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-19(16-6-8-18(9-7-16)25-14-22-23-15-25)24-12-10-21(11-13-24,20(27)28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,27,28).
What are the key properties of 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid?
4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 376.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71065837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).