N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C64H80ClF3N6O3S2 — CID 140637144

About N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 140637144) has the molecular formula C64H80ClF3N6O3S2 and a molecular weight of 1137.96 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 140637144
• Molecular Formula: C64H80ClF3N6O3S2
• Molecular Weight: 1137.96 g/mol
• Exact Mass: 1136.54
• IUPAC Name: N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1CCC(C(C)C)C(C2=NC(C3CC(C)CCC3C(C)C)CN2CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C64H80ClF3N6O3S2/c1-42(2)54-27-16-44(5)36-57(54)61-40-74(62(70-61)58-37-45(6)17-28-55(58)43(3)4)31-30-50(41-78-52-13-8-7-9-14-52)69-60-29-26-53(38-59(60)64(66,67)68)79(76,77)71-63(75)47-20-24-51(25-21-47)73-34-32-72(33-35-73)39-48-12-10-11-15-56(48)46-18-22-49(65)23-19-46/h7-15,18-26,29,38,42-45,50,54-55,57-58,61,69H,16-17,27-28,30-37,39-41H2,1-6H3,(H,71,75)/t44?,45?,50-,54?,55?,57?,58?,61?/m1/s1
• InChIKey: OAVDKMXVKFHXNX-QPWSMGIHSA-N
• XLogP: 14.93
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.96
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 140637144) is N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is CC1CCC(C(C)C)C(C2=NC(C3CC(C)CCC3C(C)C)CN2CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2C(F)(F)F)C1.

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

The InChIKey is OAVDKMXVKFHXNX-QPWSMGIHSA-N. The full InChI is InChI=1S/C64H80ClF3N6O3S2/c1-42(2)54-27-16-44(5)36-57(54)61-40-74(62(70-61)58-37-45(6)17-28-55(58)43(3)4)31-30-50(41-78-52-13-8-7-9-14-52)69-60-29-26-53(38-59(60)64(66,67)68)79(76,77)71-63(75)47-20-24-51(25-21-47)73-34-32-72(33-35-73)39-48-12-10-11-15-56(48)46-18-22-49(65)23-19-46/h7-15,18-26,29,38,42-45,50,54-55,57-58,61,69H,16-17,27-28,30-37,39-41H2,1-6H3,(H,71,75)/t44?,45?,50-,54?,55?,57?,58?,61?/m1/s1.

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

N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 1137.96 g/mol, XLogP of 14.93, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-4,5-dihydroimidazol-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 140637144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).