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

C17H16BrF2NO2S — CID 4296784

IUPAC1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C17H16BrF2NO2S/c18-15-7-6-14(24-15)16(11-5-4-10(19)9-12(11)20)21-8-2-1-3-13(21)17(22)23/h4-7,9,13,16H,1-3,8H2,(H,22,23)
InChIKeyMLKWGUDNYRCYHN-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.82
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4296784) has the molecular formula C17H16BrF2NO2S and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4296784
Molecular FormulaC17H16BrF2NO2S
Molecular Weight416.29 g/mol
Exact Mass415.01
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C17H16BrF2NO2S/c18-15-7-6-14(24-15)16(11-5-4-10(19)9-12(11)20)21-8-2-1-3-13(21)17(22)23/h4-7,9,13,16H,1-3,8H2,(H,22,23)
InChIKeyMLKWGUDNYRCYHN-UHFFFAOYSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid (CID 4296784) is 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is MLKWGUDNYRCYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO2S/c18-15-7-6-14(24-15)16(11-5-4-10(19)9-12(11)20)21-8-2-1-3-13(21)17(22)23/h4-7,9,13,16H,1-3,8H2,(H,22,23).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 416.29 g/mol, XLogP of 4.82, 4 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)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4296784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).