3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C18H20FNO2S — CID 138004005

IUPAC3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCC(Cc2ccccc2F)CC1
InChIInChI=1S/C18H20FNO2S/c19-16-4-2-1-3-14(16)11-13-5-8-20(9-6-13)12-15-7-10-23-17(15)18(21)22/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,22)
InChIKeyWCAQBLMPONBBRZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.04
Rot. Bonds5

About 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 138004005) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID138004005
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCC(Cc2ccccc2F)CC1
InChIInChI=1S/C18H20FNO2S/c19-16-4-2-1-3-14(16)11-13-5-8-20(9-6-13)12-15-7-10-23-17(15)18(21)22/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,22)
InChIKeyWCAQBLMPONBBRZ-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
2-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]acetamide
CID 75370712
3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639899
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560
5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 25377720
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 138004005) is 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CCC(Cc2ccccc2F)CC1.
What is the InChIKey of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is WCAQBLMPONBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c19-16-4-2-1-3-14(16)11-13-5-8-20(9-6-13)12-15-7-10-23-17(15)18(21)22/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,22).
What are the key properties of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138004005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).