1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

C19H22FNO2S — CID 3461923

IUPAC1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESCCc1ccc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C19H22FNO2S/c1-2-16-9-10-17(24-16)18(13-5-7-15(20)8-6-13)21-11-3-4-14(12-21)19(22)23/h5-10,14,18H,2-4,11-12H2,1H3,(H,22,23)
InChIKeyRCKMNTCZVRBRSA-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.34
Rot. Bonds5

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

1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3461923) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3461923
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESCCc1ccc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C19H22FNO2S/c1-2-16-9-10-17(24-16)18(13-5-7-15(20)8-6-13)21-11-3-4-14(12-21)19(22)23/h5-10,14,18H,2-4,11-12H2,1H3,(H,22,23)
InChIKeyRCKMNTCZVRBRSA-UHFFFAOYSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3461923) is 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid is CCc1ccc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is RCKMNTCZVRBRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-2-16-9-10-17(24-16)18(13-5-7-15(20)8-6-13)21-11-3-4-14(12-21)19(22)23/h5-10,14,18H,2-4,11-12H2,1H3,(H,22,23).
What are the key properties of 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3461923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).