5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

C18H20F4N4O3S — CID 91816605

IUPAC5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C18H20F4N4O3S/c1-11-8-13(19)2-3-16(11)30(28,29)26-6-4-12(5-7-26)14-9-15(25-24-14)17(27)23-10-18(20,21)22/h2-3,8-9,12H,4-7,10H2,1H3,(H,23,27)(H,24,25)
InChIKeyOIUVDJWGELEKRK-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.72
Rot. Bonds5

About 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (PubChem CID 91816605) has the molecular formula C18H20F4N4O3S and a molecular weight of 448.44 g/mol. Its IUPAC name is 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
PubChem CID91816605
Molecular FormulaC18H20F4N4O3S
Molecular Weight448.44 g/mol
Exact Mass448.12
IUPAC Name5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C18H20F4N4O3S/c1-11-8-13(19)2-3-16(11)30(28,29)26-6-4-12(5-7-26)14-9-15(25-24-14)17(27)23-10-18(20,21)22/h2-3,8-9,12H,4-7,10H2,1H3,(H,23,27)(H,24,25)
InChIKeyOIUVDJWGELEKRK-UHFFFAOYSA-N
XLogP2.72
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (CID 91816605) is 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)n[nH]2)CC1.
What is the InChIKey of 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is OIUVDJWGELEKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O3S/c1-11-8-13(19)2-3-16(11)30(28,29)26-6-4-12(5-7-26)14-9-15(25-24-14)17(27)23-10-18(20,21)22/h2-3,8-9,12H,4-7,10H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91816605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).