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

C18H20FNO2S — CID 3547480

IUPAC1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccsc1C(c1cccc(F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H20FNO2S/c1-12-7-10-23-17(12)16(14-3-2-4-15(19)11-14)20-8-5-13(6-9-20)18(21)22/h2-4,7,10-11,13,16H,5-6,8-9H2,1H3,(H,21,22)
InChIKeyDHCDPZBICKMVTP-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.08
Rot. Bonds4

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

1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3547480) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3547480
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccsc1C(c1cccc(F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H20FNO2S/c1-12-7-10-23-17(12)16(14-3-2-4-15(19)11-14)20-8-5-13(6-9-20)18(21)22/h2-4,7,10-11,13,16H,5-6,8-9H2,1H3,(H,21,22)
InChIKeyDHCDPZBICKMVTP-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3547480) is 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is Cc1ccsc1C(c1cccc(F)c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is DHCDPZBICKMVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-12-7-10-23-17(12)16(14-3-2-4-15(19)11-14)20-8-5-13(6-9-20)18(21)22/h2-4,7,10-11,13,16H,5-6,8-9H2,1H3,(H,21,22).
What are the key properties of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3547480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).