4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone

C99H123Cl2F3N10O7S4 — CID 165010533

IUPAC4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
SMILESCC(C)N1CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C(C)C)C4)CC3)cc2)ccc1N[C@H](CCN1CCCCC1)CSc1ccccc1
InChIInChI=1S/C51H66ClN5OS.C48H57ClF3N5O6S3/c1-38(2)51(4)25-23-48(41-14-18-44(52)19-15-41)43(34-51)36-56-29-31-57(32-30-56)46-20-16-42(17-21-46)50(58)53-35-40-13-22-49(39(3)33-40)54-45(24-28-55-26-9-6-10-27-55)37-59-47-11-7-5-8-12-47;1-35(2)57-21-19-44(36-8-12-39(49)13-9-36)38(32-57)31-55-22-24-56(25-23-55)41-14-10-37(11-15-41)46(58)34-65(59,60)43-16-17-45(47(30-43)66(61,62)48(50,51)52)53-40(18-20-54-26-28-63-29-27-54)33-64-42-6-4-3-5-7-42/h5,7-8,11-22,33,38,45,54H,6,9-10,23-32,34-37H2,1-4H3,(H,53,58);3-17,30,35,40,53H,18-29,31-34H2,1-2H3/t45-,51?;40-/m11/s1
InChIKeyJQDHDUJRYAUOGZ-RFTFZVJDSA-N
MW1821.30 g/mol
LogP19.72
Rot. Bonds34

About 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone

4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (PubChem CID 165010533) has the molecular formula C99H123Cl2F3N10O7S4 and a molecular weight of 1821.30 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
PubChem CID165010533
Molecular FormulaC99H123Cl2F3N10O7S4
Molecular Weight1821.30 g/mol
Exact Mass1818.78
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
SMILESCC(C)N1CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C(C)C)C4)CC3)cc2)ccc1N[C@H](CCN1CCCCC1)CSc1ccccc1
InChIInChI=1S/C51H66ClN5OS.C48H57ClF3N5O6S3/c1-38(2)51(4)25-23-48(41-14-18-44(52)19-15-41)43(34-51)36-56-29-31-57(32-30-56)46-20-16-42(17-21-46)50(58)53-35-40-13-22-49(39(3)33-40)54-45(24-28-55-26-9-6-10-27-55)37-59-47-11-7-5-8-12-47;1-35(2)57-21-19-44(36-8-12-39(49)13-9-36)38(32-57)31-55-22-24-56(25-23-55)41-14-10-37(11-15-41)46(58)34-65(59,60)43-16-17-45(47(30-43)66(61,62)48(50,51)52)53-40(18-20-54-26-28-63-29-27-54)33-64-42-6-4-3-5-7-42/h5,7-8,11-22,33,38,45,54H,6,9-10,23-32,34-37H2,1-4H3,(H,53,58);3-17,30,35,40,53H,18-29,31-34H2,1-2H3/t45-,51?;40-/m11/s1
InChIKeyJQDHDUJRYAUOGZ-RFTFZVJDSA-N
XLogP19.72
TPSA170.42 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.30
LogP ≤ 519.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane
CID 158055750
4-[4-[[(5R)-2-(4-chlorophenyl)-5-formyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 171508862
N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 170584487
[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methylcarbamic acid
CID 155047641
N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 121483249
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 57330657
4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide
CID 165091198
4-[4-[[4-(4-chlorophenyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325070
tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate
CID 164780932
4-[4-[[5-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 171508886
tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate
CID 154679007
N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide
CID 172546512

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (CID 165010533) is 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is CC(C)N1CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C(C)C)C4)CC3)cc2)ccc1N[C@H](CCN1CCCCC1)CSc1ccccc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The InChIKey is JQDHDUJRYAUOGZ-RFTFZVJDSA-N. The full InChI is InChI=1S/C51H66ClN5OS.C48H57ClF3N5O6S3/c1-38(2)51(4)25-23-48(41-14-18-44(52)19-15-41)43(34-51)36-56-29-31-57(32-30-56)46-20-16-42(17-21-46)50(58)53-35-40-13-22-49(39(3)33-40)54-45(24-28-55-26-9-6-10-27-55)37-59-47-11-7-5-8-12-47;1-35(2)57-21-19-44(36-8-12-39(49)13-9-36)38(32-57)31-55-22-24-56(25-23-55)41-14-10-37(11-15-41)46(58)34-65(59,60)43-16-17-45(47(30-43)66(61,62)48(50,51)52)53-40(18-20-54-26-28-63-29-27-54)33-64-42-6-4-3-5-7-42/h5,7-8,11-22,33,38,45,54H,6,9-10,23-32,34-37H2,1-4H3,(H,53,58);3-17,30,35,40,53H,18-29,31-34H2,1-2H3/t45-,51?;40-/m11/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone has a molecular weight of 1821.30 g/mol, XLogP of 19.72, 34 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]methyl]benzamide;1-[4-[4-[[4-(4-chlorophenyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is sourced from PubChem (CID 165010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).