[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate

C28H23Cl2F2N3O4S2 — CID 157323564

IUPAC[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate
SMILESO=C(O[C@H]1CCN(Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)[C@@H](c2ccccc2)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H23Cl2F2N3O4S2/c29-20-8-18(9-21(30)11-20)28(36)39-22-6-7-35(25(12-22)17-4-2-1-3-5-17)14-19-10-24(32)26(13-23(19)31)41(37,38)15-27-33-16-34-40-27/h1-5,8-11,13,16,22,25H,6-7,12,14-15H2/t22-,25+/m0/s1
InChIKeyBELMFYDGZFMJFW-WIOPSUGQSA-N
MW638.55 g/mol
LogP6.66
Rot. Bonds8

About [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate

[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate (PubChem CID 157323564) has the molecular formula C28H23Cl2F2N3O4S2 and a molecular weight of 638.55 g/mol. Its IUPAC name is [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate
PubChem CID157323564
Molecular FormulaC28H23Cl2F2N3O4S2
Molecular Weight638.55 g/mol
Exact Mass637.05
IUPAC Name[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate
SMILESO=C(O[C@H]1CCN(Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)[C@@H](c2ccccc2)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H23Cl2F2N3O4S2/c29-20-8-18(9-21(30)11-20)28(36)39-22-6-7-35(25(12-22)17-4-2-1-3-5-17)14-19-10-24(32)26(13-23(19)31)41(37,38)15-27-33-16-34-40-27/h1-5,8-11,13,16,22,25H,6-7,12,14-15H2/t22-,25+/m0/s1
InChIKeyBELMFYDGZFMJFW-WIOPSUGQSA-N
XLogP6.66
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate with MolForge

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Related Compounds

5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 157410926
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-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285312
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
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189
3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid
CID 149049744
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
CID 159072197
(2R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenylazetidine
CID 99928005
5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole
CID 161274356

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate?
The IUPAC name of [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate (CID 157323564) is [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate.
What is the SMILES notation for [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate?
The canonical SMILES for [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate is O=C(O[C@H]1CCN(Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)[C@@H](c2ccccc2)C1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate?
The InChIKey is BELMFYDGZFMJFW-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O4S2/c29-20-8-18(9-21(30)11-20)28(36)39-22-6-7-35(25(12-22)17-4-2-1-3-5-17)14-19-10-24(32)26(13-23(19)31)41(37,38)15-27-33-16-34-40-27/h1-5,8-11,13,16,22,25H,6-7,12,14-15H2/t22-,25+/m0/s1.
What are the key properties of [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate?
[(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate has a molecular weight of 638.55 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenyl]methyl]-2-phenylpiperidin-4-yl] 3,5-dichlorobenzoate is sourced from PubChem (CID 157323564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).