N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

C22H21F3N4O4S — CID 4163887

IUPACN-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1
InChIInChI=1S/C22H21F3N4O4S/c1-14-5-7-18(8-6-14)34(31,32)28-21(30)29-11-9-15(10-12-29)20-26-19(27-33-20)16-3-2-4-17(13-16)22(23,24)25/h2-8,13,15H,9-12H2,1H3,(H,28,30)
InChIKeyMRVODZWCGYJDFQ-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.34
Rot. Bonds4

About N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 4163887) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
PubChem CID4163887
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC NameN-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1
InChIInChI=1S/C22H21F3N4O4S/c1-14-5-7-18(8-6-14)34(31,32)28-21(30)29-11-9-15(10-12-29)20-26-19(27-33-20)16-3-2-4-17(13-16)22(23,24)25/h2-8,13,15H,9-12H2,1H3,(H,28,30)
InChIKeyMRVODZWCGYJDFQ-UHFFFAOYSA-N
XLogP4.34
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
(2R)-N-propan-2-yl-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057742
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
N-[(2R)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 95063527
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 4569000
N-tert-butyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 42760961
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4640264

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (CID 4163887) is N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is MRVODZWCGYJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-14-5-7-18(8-6-14)34(31,32)28-21(30)29-11-9-15(10-12-29)20-26-19(27-33-20)16-3-2-4-17(13-16)22(23,24)25/h2-8,13,15H,9-12H2,1H3,(H,28,30).
What are the key properties of N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 4163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).