1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

C23H22BrNO2S — CID 4262493

IUPAC1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(-c2ccccc2)cc1)c1ccc(Br)s1
InChIInChI=1S/C23H22BrNO2S/c24-21-14-13-20(28-21)22(25-15-5-4-8-19(25)23(26)27)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-14,19,22H,4-5,8,15H2,(H,26,27)
InChIKeyNHFUMSQUNLHJRB-UHFFFAOYSA-N
MW456.41 g/mol
LogP6.21
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4262493) has the molecular formula C23H22BrNO2S and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4262493
Molecular FormulaC23H22BrNO2S
Molecular Weight456.41 g/mol
Exact Mass455.06
IUPAC Name1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(-c2ccccc2)cc1)c1ccc(Br)s1
InChIInChI=1S/C23H22BrNO2S/c24-21-14-13-20(28-21)22(25-15-5-4-8-19(25)23(26)27)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-14,19,22H,4-5,8,15H2,(H,26,27)
InChIKeyNHFUMSQUNLHJRB-UHFFFAOYSA-N
XLogP6.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938
1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4557631
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032833
1-[(4-phenylphenyl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 4589544
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (CID 4262493) is 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(-c2ccccc2)cc1)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is NHFUMSQUNLHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2S/c24-21-14-13-20(28-21)22(25-15-5-4-8-19(25)23(26)27)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-14,19,22H,4-5,8,15H2,(H,26,27).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 456.41 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4262493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).