1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

C21H23BrFNO3 — CID 5138377

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1cccc(F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H23BrFNO3/c1-2-27-19-7-6-16(22)13-18(19)20(15-4-3-5-17(23)12-15)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26)
InChIKeyVUMHBEVMUTVHJO-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.87
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5138377) has the molecular formula C21H23BrFNO3 and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5138377
Molecular FormulaC21H23BrFNO3
Molecular Weight436.32 g/mol
Exact Mass435.08
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1cccc(F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H23BrFNO3/c1-2-27-19-7-6-16(22)13-18(19)20(15-4-3-5-17(23)12-15)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26)
InChIKeyVUMHBEVMUTVHJO-UHFFFAOYSA-N
XLogP4.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5169711
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 5138377) is 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(Br)cc1C(c1cccc(F)c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is VUMHBEVMUTVHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFNO3/c1-2-27-19-7-6-16(22)13-18(19)20(15-4-3-5-17(23)12-15)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 436.32 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5138377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).