4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide

C16H21F3N6O3S — CID 122484400

IUPAC4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESCn1cc(S(=O)(=O)C(C)(F)C2CCN(C(=O)Nc3cn[nH]c3)CC2)c(C(F)F)n1
InChIInChI=1S/C16H21F3N6O3S/c1-16(19,29(27,28)12-9-24(2)23-13(12)14(17)18)10-3-5-25(6-4-10)15(26)22-11-7-20-21-8-11/h7-10,14H,3-6H2,1-2H3,(H,20,21)(H,22,26)
InChIKeyDECNUNSXLWBWFW-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.48
Rot. Bonds5

About 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide

4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide (PubChem CID 122484400) has the molecular formula C16H21F3N6O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
PubChem CID122484400
Molecular FormulaC16H21F3N6O3S
Molecular Weight434.44 g/mol
Exact Mass434.13
IUPAC Name4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESCn1cc(S(=O)(=O)C(C)(F)C2CCN(C(=O)Nc3cn[nH]c3)CC2)c(C(F)F)n1
InChIInChI=1S/C16H21F3N6O3S/c1-16(19,29(27,28)12-9-24(2)23-13(12)14(17)18)10-3-5-25(6-4-10)15(26)22-11-7-20-21-8-11/h7-10,14H,3-6H2,1-2H3,(H,20,21)(H,22,26)
InChIKeyDECNUNSXLWBWFW-UHFFFAOYSA-N
XLogP2.48
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-cyano-3-pyridinyl)-4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxamide
CID 122484415
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 122424426
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
CID 122430361
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide
CID 145127418
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]piperidine-1-carboxamide
CID 145127521
4-[acetyl(methyl)amino]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 75462464
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-(1H-imidazol-5-yl)piperidine-1-carboxamide
CID 167786912
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide
CID 139451744
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430677
(3S)-3-(4-methylpiperidine-1-carbonyl)-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 52858730

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide (CID 122484400) is 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide is Cn1cc(S(=O)(=O)C(C)(F)C2CCN(C(=O)Nc3cn[nH]c3)CC2)c(C(F)F)n1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The InChIKey is DECNUNSXLWBWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O3S/c1-16(19,29(27,28)12-9-24(2)23-13(12)14(17)18)10-3-5-25(6-4-10)15(26)22-11-7-20-21-8-11/h7-10,14H,3-6H2,1-2H3,(H,20,21)(H,22,26).
What are the key properties of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 122484400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).