1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C20H21BrFNO3 — CID 4672401

IUPAC1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1F
InChIInChI=1S/C20H21BrFNO3/c1-26-18-8-7-14(11-17(18)22)19(13-4-2-6-16(21)10-13)23-9-3-5-15(12-23)20(24)25/h2,4,6-8,10-11,15,19H,3,5,9,12H2,1H3,(H,24,25)
InChIKeyFUKDCXULKAMJGZ-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.48
Rot. Bonds5

About 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4672401) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4672401
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1F
InChIInChI=1S/C20H21BrFNO3/c1-26-18-8-7-14(11-17(18)22)19(13-4-2-6-16(21)10-13)23-9-3-5-15(12-23)20(24)25/h2,4,6-8,10-11,15,19H,3,5,9,12H2,1H3,(H,24,25)
InChIKeyFUKDCXULKAMJGZ-UHFFFAOYSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4672401) is 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FUKDCXULKAMJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-26-18-8-7-14(11-17(18)22)19(13-4-2-6-16(21)10-13)23-9-3-5-15(12-23)20(24)25/h2,4,6-8,10-11,15,19H,3,5,9,12H2,1H3,(H,24,25).
What are the key properties of 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 422.29 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4672401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).