4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide

C18H20F5N5O3S — CID 122430677

IUPAC4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)Nc2ccc(F)nc2)CC1
InChIInChI=1S/C18H20F5N5O3S/c1-17(20,32(30,31)15-9-13(18(21,22)23)26-27(15)2)11-5-7-28(8-6-11)16(29)25-12-3-4-14(19)24-10-12/h3-4,9-11H,5-8H2,1-2H3,(H,25,29)
InChIKeyVVKKCXDKMWKHMU-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.38
Rot. Bonds4

About 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide

4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 122430677) has the molecular formula C18H20F5N5O3S and a molecular weight of 481.45 g/mol. Its IUPAC name is 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
PubChem CID122430677
Molecular FormulaC18H20F5N5O3S
Molecular Weight481.45 g/mol
Exact Mass481.12
IUPAC Name4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)Nc2ccc(F)nc2)CC1
InChIInChI=1S/C18H20F5N5O3S/c1-17(20,32(30,31)15-9-13(18(21,22)23)26-27(15)2)11-5-7-28(8-6-11)16(29)25-12-3-4-14(19)24-10-12/h3-4,9-11H,5-8H2,1-2H3,(H,25,29)
InChIKeyVVKKCXDKMWKHMU-UHFFFAOYSA-N
XLogP3.38
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
N-(2-fluoro-4-pyridinyl)-4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxamide
CID 155259020
4-[2-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonylpropan-2-yl]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
CID 122430388
N-(6-cyano-3-pyridinyl)-4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxamide
CID 122484415
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
tert-butyl 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine;methanol
CID 160545987
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
CID 122424446
N-(6-fluoro-3-pyridinyl)-4-[[(3R)-1-methylpiperidin-3-yl]methyl]piperazine-1-carboxamide
CID 97279001
4-pyridin-4-yl-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide
CID 136536230
4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 122484400
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide (CID 122430677) is 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide is Cn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)Nc2ccc(F)nc2)CC1.
What is the InChIKey of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is VVKKCXDKMWKHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N5O3S/c1-17(20,32(30,31)15-9-13(18(21,22)23)26-27(15)2)11-5-7-28(8-6-11)16(29)25-12-3-4-14(19)24-10-12/h3-4,9-11H,5-8H2,1-2H3,(H,25,29).
What are the key properties of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 481.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 122430677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).