N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C23H23F3N4O3S — CID 42033205

IUPACN-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O3S/c24-23(25,26)19-5-4-8-21(13-19)34(32,33)29-11-9-18(10-12-29)22(31)27-14-17-15-28-30(16-17)20-6-2-1-3-7-20/h1-8,13,15-16,18H,9-12,14H2,(H,27,31)
InChIKeyNZBBZEOFYGAUCP-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.61
Rot. Bonds6

About N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 42033205) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID42033205
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O3S/c24-23(25,26)19-5-4-8-21(13-19)34(32,33)29-11-9-18(10-12-29)22(31)27-14-17-15-28-30(16-17)20-6-2-1-3-7-20/h1-8,13,15-16,18H,9-12,14H2,(H,27,31)
InChIKeyNZBBZEOFYGAUCP-UHFFFAOYSA-N
XLogP3.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(3-(1H-pyrazol-1-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625946
US11236046, Example 137
CID 118008656
US11236046, Example 87
CID 118019679
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118019755
US11236046, Example 197
CID 118020107
US10766878, Example 18
CID 134203415
US10766878, Example 1
CID 134203421
N-methyl-3-[methyl(phenyl)sulfamoyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 16323468
N-(4-pyridyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-isonipecotamide
CID 25161624
3-[(2-fluorophenyl)sulfamoyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 16323473
1-(1-Phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 56820194
2-[1-(1-Phenylpyrazol-4-yl)sulfonylpiperidin-4-yl]acetamide
CID 56820198

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 42033205) is N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is NZBBZEOFYGAUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c24-23(25,26)19-5-4-8-21(13-19)34(32,33)29-11-9-18(10-12-29)22(31)27-14-17-15-28-30(16-17)20-6-2-1-3-7-20/h1-8,13,15-16,18H,9-12,14H2,(H,27,31).
What are the key properties of N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42033205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).