4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid

C17H22F3N3O3S — CID 151338790

IUPAC4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCC(C)(SCC1CCN(C(=O)O)CC1)C(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H22F3N3O3S/c1-16(2,27-10-11-5-7-23(8-6-11)15(25)26)14(24)22-13-4-3-12(9-21-13)17(18,19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyOKACMVGSUXIJQV-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.94
Rot. Bonds5

About 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid

4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 151338790) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID151338790
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCC(C)(SCC1CCN(C(=O)O)CC1)C(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H22F3N3O3S/c1-16(2,27-10-11-5-7-23(8-6-11)15(25)26)14(24)22-13-4-3-12(9-21-13)17(18,19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyOKACMVGSUXIJQV-UHFFFAOYSA-N
XLogP3.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287549
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 61208136
[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99935291
N-(3-cyclopropylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 115637573
2-(4-cyano-2-fluorophenyl)sulfanyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 59662615
2-methyl-2-propan-2-ylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 59703999
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 77309349

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid (CID 151338790) is 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid is CC(C)(SCC1CCN(C(=O)O)CC1)C(=O)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is OKACMVGSUXIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-16(2,27-10-11-5-7-23(8-6-11)15(25)26)14(24)22-13-4-3-12(9-21-13)17(18,19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,26)(H,21,22,24).
What are the key properties of 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 405.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 151338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).