4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C45H46ClF3N4O5S3 — CID 166933613

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@@H](CSc2ccccc2)C[C@H]2CCCN2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C45H46ClF3N4O5S3/c46-35-16-12-32(13-17-35)41-11-5-4-7-34(41)27-31-22-25-53(26-23-31)38-18-14-33(15-19-38)44(54)52-61(57,58)40-20-21-42(43(29-40)60(55,56)45(47,48)49)51-37(28-36-8-6-24-50-36)30-59-39-9-2-1-3-10-39/h1-5,7,9-21,29,31,36-37,50-51H,6,8,22-28,30H2,(H,52,54)/t36-,37-/m1/s1
InChIKeyWEJIWQQFGYBNQG-FZNHDDJXSA-N
MW911.53 g/mol
LogP9.59
Rot. Bonds15

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 166933613) has the molecular formula C45H46ClF3N4O5S3 and a molecular weight of 911.53 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID166933613
Molecular FormulaC45H46ClF3N4O5S3
Molecular Weight911.53 g/mol
Exact Mass910.23
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@@H](CSc2ccccc2)C[C@H]2CCCN2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C45H46ClF3N4O5S3/c46-35-16-12-32(13-17-35)41-11-5-4-7-34(41)27-31-22-25-53(26-23-31)38-18-14-33(15-19-38)44(54)52-61(57,58)40-20-21-42(43(29-40)60(55,56)45(47,48)49)51-37(28-36-8-6-24-50-36)30-59-39-9-2-1-3-10-39/h1-5,7,9-21,29,31,36-37,50-51H,6,8,22-28,30H2,(H,52,54)/t36-,37-/m1/s1
InChIKeyWEJIWQQFGYBNQG-FZNHDDJXSA-N
XLogP9.59
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.53
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid
CID 129270341
tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 175330937
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
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-[(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-[(R)-[(2-aminoacetyl)amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125171
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
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 129270533
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
tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate
CID 170584231
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 87325893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 166933613) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@@H](CSc2ccccc2)C[C@H]2CCCN2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is WEJIWQQFGYBNQG-FZNHDDJXSA-N. The full InChI is InChI=1S/C45H46ClF3N4O5S3/c46-35-16-12-32(13-17-35)41-11-5-4-7-34(41)27-31-22-25-53(26-23-31)38-18-14-33(15-19-38)44(54)52-61(57,58)40-20-21-42(43(29-40)60(55,56)45(47,48)49)51-37(28-36-8-6-24-50-36)30-59-39-9-2-1-3-10-39/h1-5,7,9-21,29,31,36-37,50-51H,6,8,22-28,30H2,(H,52,54)/t36-,37-/m1/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 911.53 g/mol, XLogP of 9.59, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 166933613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).