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

C19H21F2NO2S — CID 3913755

IUPAC1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C19H21F2NO2S/c1-2-14-4-6-17(25-14)18(15-5-3-13(20)11-16(15)21)22-9-7-12(8-10-22)19(23)24/h3-6,11-12,18H,2,7-10H2,1H3,(H,23,24)
InChIKeyVPTUKSKPTSVAJQ-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.47
Rot. Bonds5

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

1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3913755) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3913755
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C19H21F2NO2S/c1-2-14-4-6-17(25-14)18(15-5-3-13(20)11-16(15)21)22-9-7-12(8-10-22)19(23)24/h3-6,11-12,18H,2,7-10H2,1H3,(H,23,24)
InChIKeyVPTUKSKPTSVAJQ-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3887311
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
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-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4658011
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
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-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4003761

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3913755) is 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is CCc1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is VPTUKSKPTSVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-2-14-4-6-17(25-14)18(15-5-3-13(20)11-16(15)21)22-9-7-12(8-10-22)19(23)24/h3-6,11-12,18H,2,7-10H2,1H3,(H,23,24).
What are the key properties of 1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 4.47, 5 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-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3913755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).