4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C46H48ClF3N6O3S2 — CID 67069465

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 67069465) has the molecular formula C46H48ClF3N6O3S2 and a molecular weight of 889.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• PubChem CID: 67069465
• Molecular Formula: C46H48ClF3N6O3S2
• Molecular Weight: 889.51 g/mol
• Exact Mass: 888.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• SMILES: CC1=NC(C)CN1CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C46H48ClF3N6O3S2/c1-32-29-56(33(2)51-32)23-22-38(31-60-40-9-4-3-5-10-40)52-44-21-20-41(28-43(44)46(48,49)50)61(58,59)53-45(57)35-14-18-39(19-15-35)55-26-24-54(25-27-55)30-36-8-6-7-11-42(36)34-12-16-37(47)17-13-34/h3-21,28,32,38,52H,22-27,29-31H2,1-2H3,(H,53,57)/t32?,38-/m1/s1
• InChIKey: QQLHLWCLUPNKSH-UXLMKOERSA-N
• XLogP: 9.55
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.51
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 67069465) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CC1=NC(C)CN1CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is QQLHLWCLUPNKSH-UXLMKOERSA-N. The full InChI is InChI=1S/C46H48ClF3N6O3S2/c1-32-29-56(33(2)51-32)23-22-38(31-60-40-9-4-3-5-10-40)52-44-21-20-41(28-43(44)46(48,49)50)61(58,59)53-45(57)35-14-18-39(19-15-35)55-26-24-54(25-27-55)30-36-8-6-7-11-42(36)34-12-16-37(47)17-13-34/h3-21,28,32,38,52H,22-27,29-31H2,1-2H3,(H,53,57)/t32?,38-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 889.51 g/mol, XLogP of 9.55, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,4-dimethyl-4,5-dihydroimidazol-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 67069465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).