methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate

C71H88Cl8N12O10S — CID 158521219

About methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate

methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 158521219) has the molecular formula C71H88Cl8N12O10S and a molecular weight of 1585.25 g/mol. Its IUPAC name is methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 158521219
• Molecular Formula: C71H88Cl8N12O10S
• Molecular Weight: 1585.25 g/mol
• Exact Mass: 1580.40
• IUPAC Name: methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
• SMILES: C.CC(C)(C)OC(=O)N(CC1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(CC1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C38H44Cl4N6O6S.C32H40Cl4N6O4.CH4/c1-37(2,3)54-36(50)47(22-25-16-18-46(19-17-25)35(49)53-24-38(40,41)42)27-11-9-10-26(20-27)44-34-43-21-31(39)33(45-34)30-23-48(32-15-8-7-14-29(30)32)55(51,52)28-12-5-4-6-13-28;1-31(2,3)46-30(44)42(18-20-11-13-41(14-12-20)29(43)45-19-32(34,35)36)22-8-6-7-21(15-22)39-28-38-17-25(33)27(40-28)24-16-37-26-10-5-4-9-23(24)26;/h4-8,12-15,21,23,25-27H,9-11,16-20,22,24H2,1-3H3,(H,43,44,45);4-5,9-10,16-17,20-22,37H,6-8,11-15,18-19H2,1-3H3,(H,38,39,40);1H4/t26-,27+;21-,22+;/m11./s1
• InChIKey: HMFVCBFVKPYILK-VGTYVTOWSA-N
• XLogP: 18.26
• TPSA: 248.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.25
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate (CID 158521219) is methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate is C.CC(C)(C)OC(=O)N(CC1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(CC1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is HMFVCBFVKPYILK-VGTYVTOWSA-N. The full InChI is InChI=1S/C38H44Cl4N6O6S.C32H40Cl4N6O4.CH4/c1-37(2,3)54-36(50)47(22-25-16-18-46(19-17-25)35(49)53-24-38(40,41)42)27-11-9-10-26(20-27)44-34-43-21-31(39)33(45-34)30-23-48(32-15-8-7-14-29(30)32)55(51,52)28-12-5-4-6-13-28;1-31(2,3)46-30(44)42(18-20-11-13-41(14-12-20)29(43)45-19-32(34,35)36)22-8-6-7-21(15-22)39-28-38-17-25(33)27(40-28)24-16-37-26-10-5-4-9-23(24)26;/h4-8,12-15,21,23,25-27H,9-11,16-20,22,24H2,1-3H3,(H,43,44,45);4-5,9-10,16-17,20-22,37H,6-8,11-15,18-19H2,1-3H3,(H,38,39,40);1H4/t26-,27+;21-,22+;/m11./s1.

What are the key properties of methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?

methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 1585.25 g/mol, XLogP of 18.26, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158521219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).