1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

C16H17F3N2O4S — CID 119243426

IUPAC1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(CSC(F)(F)F)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C16H17F3N2O4S/c17-16(18,19)26-9-13(22)20-11-5-3-4-10(8-11)14(23)21-7-2-1-6-12(21)15(24)25/h3-5,8,12H,1-2,6-7,9H2,(H,20,22)(H,24,25)
InChIKeySFFPGKBHGNCPRQ-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.96
Rot. Bonds5

About 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243426) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243426
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Name1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(CSC(F)(F)F)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C16H17F3N2O4S/c17-16(18,19)26-9-13(22)20-11-5-3-4-10(8-11)14(23)21-7-2-1-6-12(21)15(24)25/h3-5,8,12H,1-2,6-7,9H2,(H,20,22)(H,24,25)
InChIKeySFFPGKBHGNCPRQ-UHFFFAOYSA-N
XLogP2.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 75429541
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243534
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601
1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243418
1-[3-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 120687704
1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243578
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (CID 119243426) is 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is O=C(CSC(F)(F)F)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is SFFPGKBHGNCPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c17-16(18,19)26-9-13(22)20-11-5-3-4-10(8-11)14(23)21-7-2-1-6-12(21)15(24)25/h3-5,8,12H,1-2,6-7,9H2,(H,20,22)(H,24,25).
What are the key properties of 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 390.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).