(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C26H24Br2FNO3 — CID 162654047

IUPAC(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3cccc(F)c3)c2Br)c(Br)c1
InChIInChI=1S/C26H24Br2FNO3/c27-22-13-17(15-30-12-2-1-9-23(30)26(31)32)10-11-24(22)33-16-19-6-4-8-21(25(19)28)18-5-3-7-20(29)14-18/h3-8,10-11,13-14,23H,1-2,9,12,15-16H2,(H,31,32)/t23-/m0/s1
InChIKeyPGJOSPVYHHVXCD-QHCPKHFHSA-N
MW577.29 g/mol
LogP7.04
Rot. Bonds7

About (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162654047) has the molecular formula C26H24Br2FNO3 and a molecular weight of 577.29 g/mol. Its IUPAC name is (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162654047
Molecular FormulaC26H24Br2FNO3
Molecular Weight577.29 g/mol
Exact Mass575.01
IUPAC Name(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3cccc(F)c3)c2Br)c(Br)c1
InChIInChI=1S/C26H24Br2FNO3/c27-22-13-17(15-30-12-2-1-9-23(30)26(31)32)10-11-24(22)33-16-19-6-4-8-21(25(19)28)18-5-3-7-20(29)14-18/h3-8,10-11,13-14,23H,1-2,9,12,15-16H2,(H,31,32)/t23-/m0/s1
InChIKeyPGJOSPVYHHVXCD-QHCPKHFHSA-N
XLogP7.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.29
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 162654047) is (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3cccc(F)c3)c2Br)c(Br)c1.
What is the InChIKey of (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PGJOSPVYHHVXCD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24Br2FNO3/c27-22-13-17(15-30-12-2-1-9-23(30)26(31)32)10-11-24(22)33-16-19-6-4-8-21(25(19)28)18-5-3-7-20(29)14-18/h3-8,10-11,13-14,23H,1-2,9,12,15-16H2,(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 577.29 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162654047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).