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

C18H19F2NO2S — CID 3887311

IUPAC1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccsc1C(c1ccc(F)cc1F)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H19F2NO2S/c1-11-6-9-24-17(11)16(14-3-2-13(19)10-15(14)20)21-7-4-12(5-8-21)18(22)23/h2-3,6,9-10,12,16H,4-5,7-8H2,1H3,(H,22,23)
InChIKeyXWOJHPNPKYSFRQ-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.22
Rot. Bonds4

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

1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3887311) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3887311
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccsc1C(c1ccc(F)cc1F)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H19F2NO2S/c1-11-6-9-24-17(11)16(14-3-2-13(19)10-15(14)20)21-7-4-12(5-8-21)18(22)23/h2-3,6,9-10,12,16H,4-5,7-8H2,1H3,(H,22,23)
InChIKeyXWOJHPNPKYSFRQ-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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Related Compounds

1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3913755
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 5029274
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[(2,4-difluorophenyl)-quinolin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3622367
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3907555
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3896061

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3887311) is 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is Cc1ccsc1C(c1ccc(F)cc1F)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is XWOJHPNPKYSFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c1-11-6-9-24-17(11)16(14-3-2-13(19)10-15(14)20)21-7-4-12(5-8-21)18(22)23/h2-3,6,9-10,12,16H,4-5,7-8H2,1H3,(H,22,23).
What are the key properties of 1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-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)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3887311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).