2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H19F5N4O2S2 — CID 145285312

IUPAC2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(CN2CC[C@@H](C(F)(F)F)CC2c2ccccc2)cc1F
InChIInChI=1S/C21H19F5N4O2S2/c22-16-10-19(34(31,32)29-20-27-12-28-33-20)17(23)8-14(16)11-30-7-6-15(21(24,25)26)9-18(30)13-4-2-1-3-5-13/h1-5,8,10,12,15,18H,6-7,9,11H2,(H,27,28,29)/t15-,18?/m1/s1
InChIKeyFVCDBNMBTWPAIR-NNJIEVJOSA-N
MW518.53 g/mol
LogP5.13
Rot. Bonds6

About 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145285312) has the molecular formula C21H19F5N4O2S2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID145285312
Molecular FormulaC21H19F5N4O2S2
Molecular Weight518.53 g/mol
Exact Mass518.09
IUPAC Name2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(CN2CC[C@@H](C(F)(F)F)CC2c2ccccc2)cc1F
InChIInChI=1S/C21H19F5N4O2S2/c22-16-10-19(34(31,32)29-20-27-12-28-33-20)17(23)8-14(16)11-30-7-6-15(21(24,25)26)9-18(30)13-4-2-1-3-5-13/h1-5,8,10,12,15,18H,6-7,9,11H2,(H,27,28,29)/t15-,18?/m1/s1
InChIKeyFVCDBNMBTWPAIR-NNJIEVJOSA-N
XLogP5.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 157465338
2,5-difluoro-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 145285241
2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284261
5-[[4-[[(2R)-4,4-difluoro-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2R,4S)-2-phenyl-4-(trifluoromethoxy)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2S,4S)-2-phenyl-4-(trifluoromethoxy)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[2,5-difluoro-4-[[(2S,4S)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 158623317
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
6-fluoro-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352252
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate
CID 157323564
5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 157410926
5-cyano-2-fluoro-4-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-N-(6-fluoro-2-pyridinyl)-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]benzenesulfonamide;5-cyano-2-fluoro-4-[[(2S)-2-pyridin-4-ylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;5-cyano-2-fluoro-4-[(2-pyridin-4-ylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-4-[[(2S,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-N-(6-methyl-2-pyridinyl)-4-[[(2R)-2-phenylpiperidin-1-yl]methyl]benzenesulfonamide
CID 158445454

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145285312) is 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(CN2CC[C@@H](C(F)(F)F)CC2c2ccccc2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is FVCDBNMBTWPAIR-NNJIEVJOSA-N. The full InChI is InChI=1S/C21H19F5N4O2S2/c22-16-10-19(34(31,32)29-20-27-12-28-33-20)17(23)8-14(16)11-30-7-6-15(21(24,25)26)9-18(30)13-4-2-1-3-5-13/h1-5,8,10,12,15,18H,6-7,9,11H2,(H,27,28,29)/t15-,18?/m1/s1.
What are the key properties of 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 518.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145285312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).