5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide

C17H18F2N4O4S — CID 91628878

IUPAC5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide
SMILESNC(=O)c1cc(C2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)[nH]n1
InChIInChI=1S/C17H18F2N4O4S/c18-17(19)28(26,27)14-4-2-1-3-11(14)16(25)23-7-5-10(6-8-23)12-9-13(15(20)24)22-21-12/h1-4,9-10,17H,5-8H2,(H2,20,24)(H,21,22)
InChIKeyFXEKADWXPPJXDW-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.52
Rot. Bonds5

About 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide

5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide (PubChem CID 91628878) has the molecular formula C17H18F2N4O4S and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide
PubChem CID91628878
Molecular FormulaC17H18F2N4O4S
Molecular Weight412.42 g/mol
Exact Mass412.10
IUPAC Name5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide
SMILESNC(=O)c1cc(C2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)[nH]n1
InChIInChI=1S/C17H18F2N4O4S/c18-17(19)28(26,27)14-4-2-1-3-11(14)16(25)23-7-5-10(6-8-23)12-9-13(15(20)24)22-21-12/h1-4,9-10,17H,5-8H2,(H2,20,24)(H,21,22)
InChIKeyFXEKADWXPPJXDW-UHFFFAOYSA-N
XLogP1.52
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide (CID 91628878) is 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide is NC(=O)c1cc(C2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)[nH]n1.
What is the InChIKey of 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is FXEKADWXPPJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4S/c18-17(19)28(26,27)14-4-2-1-3-11(14)16(25)23-7-5-10(6-8-23)12-9-13(15(20)24)22-21-12/h1-4,9-10,17H,5-8H2,(H2,20,24)(H,21,22).
What are the key properties of 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide?
5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91628878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).