1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone

C50H55ClF3N3O7S3 — CID 58080116

IUPAC1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(C[C@H](CCN2CCN(CCO)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([C@@H](O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C50H55ClF3N3O7S3/c51-41-15-10-37(11-16-41)45-8-4-5-9-46(45)49(60)39-21-24-57(25-22-39)42-17-12-38(13-18-42)47(59)35-66(61,62)44-19-14-40(48(33-44)67(63,64)50(52,53)54)32-36(34-65-43-6-2-1-3-7-43)20-23-55-26-28-56(29-27-55)30-31-58/h1-19,33,36,39,49,58,60H,20-32,34-35H2/t36-,49+/m0/s1
InChIKeyUMKMAPWJVKUNEN-XMVWDYHHSA-N
MW998.65 g/mol
LogP8.86
Rot. Bonds19

About 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone

1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (PubChem CID 58080116) has the molecular formula C50H55ClF3N3O7S3 and a molecular weight of 998.65 g/mol. Its IUPAC name is 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.

Molecular Properties

Compound Name1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
PubChem CID58080116
Molecular FormulaC50H55ClF3N3O7S3
Molecular Weight998.65 g/mol
Exact Mass997.28
IUPAC Name1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(C[C@H](CCN2CCN(CCO)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([C@@H](O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C50H55ClF3N3O7S3/c51-41-15-10-37(11-16-41)45-8-4-5-9-46(45)49(60)39-21-24-57(25-22-39)42-17-12-38(13-18-42)47(59)35-66(61,62)44-19-14-40(48(33-44)67(63,64)50(52,53)54)32-36(34-65-43-6-2-1-3-7-43)20-23-55-26-28-56(29-27-55)30-31-58/h1-19,33,36,39,49,58,60H,20-32,34-35H2/t36-,49+/m0/s1
InChIKeyUMKMAPWJVKUNEN-XMVWDYHHSA-N
XLogP8.86
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.65
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone with MolForge

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Related Compounds

(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile
CID 58080204
ditert-butyl [(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[2-[4-[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]methoxy]methyl phosphate
CID 58080145
1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 58080120
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 174696347
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 173012086
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170329869
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125314
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[ethyl(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125265
methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
CID 170329536
methyl 6-[3-[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
CID 170329547
tert-butyl 6-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170329716

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The IUPAC name of 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (CID 58080116) is 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.
What is the SMILES notation for 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The canonical SMILES for 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is O=C(CS(=O)(=O)c1ccc(C[C@H](CCN2CCN(CCO)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([C@@H](O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The InChIKey is UMKMAPWJVKUNEN-XMVWDYHHSA-N. The full InChI is InChI=1S/C50H55ClF3N3O7S3/c51-41-15-10-37(11-16-41)45-8-4-5-9-46(45)49(60)39-21-24-57(25-22-39)42-17-12-38(13-18-42)47(59)35-66(61,62)44-19-14-40(48(33-44)67(63,64)50(52,53)54)32-36(34-65-43-6-2-1-3-7-43)20-23-55-26-28-56(29-27-55)30-31-58/h1-19,33,36,39,49,58,60H,20-32,34-35H2/t36-,49+/m0/s1.
What are the key properties of 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone has a molecular weight of 998.65 g/mol, XLogP of 8.86, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is sourced from PubChem (CID 58080116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).