1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C18H19F2NO2S — CID 3384973

IUPAC1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C18H19F2NO2S/c1-11-4-7-16(24-11)17(14-6-5-13(19)9-15(14)20)21-8-2-3-12(10-21)18(22)23/h4-7,9,12,17H,2-3,8,10H2,1H3,(H,22,23)
InChIKeyAKLTVWOCBRBMBL-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.22
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3384973) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3384973
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C18H19F2NO2S/c1-11-4-7-16(24-11)17(14-6-5-13(19)9-15(14)20)21-8-2-3-12(10-21)18(22)23/h4-7,9,12,17H,2-3,8,10H2,1H3,(H,22,23)
InChIKeyAKLTVWOCBRBMBL-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3384973) is 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccc(F)cc2F)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is AKLTVWOCBRBMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c1-11-4-7-16(24-11)17(14-6-5-13(19)9-15(14)20)21-8-2-3-12(10-21)18(22)23/h4-7,9,12,17H,2-3,8,10H2,1H3,(H,22,23).
What are the key properties of 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3384973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).