4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid

C24H29N5O2 — CID 22240887

IUPAC4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2nnc(C3(c4ccccc4)CCN(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C24H29N5O2/c1-23(2,3)19-11-9-18(10-12-19)17-29-26-21(25-27-29)24(20-7-5-4-6-8-20)13-15-28(16-14-24)22(30)31/h4-12H,13-17H2,1-3H3,(H,30,31)
InChIKeyAJPNHRVWKCSWNE-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.08
Rot. Bonds4

About 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid

4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 22240887) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID22240887
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2nnc(C3(c4ccccc4)CCN(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C24H29N5O2/c1-23(2,3)19-11-9-18(10-12-19)17-29-26-21(25-27-29)24(20-7-5-4-6-8-20)13-15-28(16-14-24)22(30)31/h4-12H,13-17H2,1-3H3,(H,30,31)
InChIKeyAJPNHRVWKCSWNE-UHFFFAOYSA-N
XLogP4.08
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzyltetrazol-5-yl)-4-phenylpiperidine-1-carboxylic acid
CID 22240699
[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 22240851
benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid
CID 87392865
ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate
CID 23600772
2-[5-(1-benzyl-4-phenylpiperidin-4-yl)tetrazol-2-yl]ethoxymethanamine
CID 143087593
2-[5-[1-(4-ethylphenyl)sulfonyl-4-phenylpiperidin-4-yl]tetrazol-2-yl]acetamide
CID 143087621
ethyl 4-[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]-4-phenylpiperidine-1-carboxylate
CID 142821606
4-(4-hydroxyphenyl)-4-phenylpiperidine-1-carboxylic acid
CID 91426619
4-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-4-phenylpiperidine-1-carboxylic acid
CID 154352659
[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium
CID 58842951
4-(1H-benzimidazol-2-yl)-4-phenylpiperidine-1-carboxylic acid
CID 22240874
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid (CID 22240887) is 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid is CC(C)(C)c1ccc(Cn2nnc(C3(c4ccccc4)CCN(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is AJPNHRVWKCSWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-23(2,3)19-11-9-18(10-12-19)17-29-26-21(25-27-29)24(20-7-5-4-6-8-20)13-15-28(16-14-24)22(30)31/h4-12H,13-17H2,1-3H3,(H,30,31).
What are the key properties of 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid?
4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 22240887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).