1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C18H22F4N2O3S — CID 163708721

IUPAC1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCCN(CCS)C(=O)N1CC(C(=O)O)CC(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C18H22F4N2O3S/c1-2-23(5-6-28)17(27)24-9-11(7-12(10-24)16(25)26)14-4-3-13(8-15(14)19)18(20,21)22/h3-4,8,11-12,28H,2,5-7,9-10H2,1H3,(H,25,26)
InChIKeyKHIKWNSAJGRFLI-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.71
Rot. Bonds5

About 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 163708721) has the molecular formula C18H22F4N2O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID163708721
Molecular FormulaC18H22F4N2O3S
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESCCN(CCS)C(=O)N1CC(C(=O)O)CC(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C18H22F4N2O3S/c1-2-23(5-6-28)17(27)24-9-11(7-12(10-24)16(25)26)14-4-3-13(8-15(14)19)18(20,21)22/h3-4,8,11-12,28H,2,5-7,9-10H2,1H3,(H,25,26)
InChIKeyKHIKWNSAJGRFLI-UHFFFAOYSA-N
XLogP3.71
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpiperidine-3-carboxylic acid
CID 68761819
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002186
2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 66732508
(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 125148409
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195478
3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
CID 151058058
1-[methyl(2-phenylethyl)carbamoyl]-5-phenylpiperidine-3-carboxylic acid
CID 69260657

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 163708721) is 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is CCN(CCS)C(=O)N1CC(C(=O)O)CC(c2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is KHIKWNSAJGRFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O3S/c1-2-23(5-6-28)17(27)24-9-11(7-12(10-24)16(25)26)14-4-3-13(8-15(14)19)18(20,21)22/h3-4,8,11-12,28H,2,5-7,9-10H2,1H3,(H,25,26).
What are the key properties of 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163708721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).