N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide

C22H25F3N4O4S — CID 46084559

IUPACN-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCC1CCCO1)c1cccnc1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)16-5-7-18(8-6-16)34(31,32)29-12-10-28(11-13-29)20-19(4-1-9-26-20)21(30)27-15-17-3-2-14-33-17/h1,4-9,17H,2-3,10-15H2,(H,27,30)
InChIKeyNPXUURLHKLZVLV-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.52
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide

N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 46084559) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID46084559
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC NameN-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCC1CCCO1)c1cccnc1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)16-5-7-18(8-6-16)34(31,32)29-12-10-28(11-13-29)20-19(4-1-9-26-20)21(30)27-15-17-3-2-14-33-17/h1,4-9,17H,2-3,10-15H2,(H,27,30)
InChIKeyNPXUURLHKLZVLV-UHFFFAOYSA-N
XLogP2.52
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{1-[(6-Morpholin-4-ylpyridin-3-yl)carbonyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 46229391
3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 649988
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-methyl-2-pyridinyl)benzamide
CID 5193187
2-[(4-fluorophenyl)methylamino]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3201364
(2-Methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 4967592
US10450297, Example 238
CID 57584489
2-[(4-Fluoro-benzenesulfonyl)-isopropyl-amino]-N-[4-(5-trifluoromethyl-pyridin-2-yl)-morpholin-2-ylmethyl]-acetamide
CID 76072415
US10696692, Example 112
CID 89795546
US10696692, Example 25
CID 90012672
US11377438, Example 110
CID 146525668
US11377438, Example 133
CID 146525716
US11377438, Example 135
CID 146525731

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide (CID 46084559) is N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide is O=C(NCC1CCCO1)c1cccnc1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is NPXUURLHKLZVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c23-22(24,25)16-5-7-18(8-6-16)34(31,32)29-12-10-28(11-13-29)20-19(4-1-9-26-20)21(30)27-15-17-3-2-14-33-17/h1,4-9,17H,2-3,10-15H2,(H,27,30).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46084559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).