4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate

C44H57F6N5O8 — CID 42602430

About 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate

4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate (PubChem CID 42602430) has the molecular formula C44H57F6N5O8 and a molecular weight of 897.95 g/mol. Its IUPAC name is 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate
• PubChem CID: 42602430
• Molecular Formula: C44H57F6N5O8
• Molecular Weight: 897.95 g/mol
• Exact Mass: 897.41
• IUPAC Name: 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](OC(=O)C4CCC(C(=O)OC)CC4)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C44H57F6N5O8/c1-5-32-20-34(21-33(6-2)55(32)42(59)63-36-13-11-28(12-14-36)39(57)61-4)54(24-26-17-30(43(45,46)47)19-31(18-26)44(48,49)50)41-51-22-35(23-52-41)53-16-15-37(25-53)62-40(58)29-9-7-27(8-10-29)38(56)60-3/h17-19,22-23,27-29,32-34,36-37H,5-16,20-21,24-25H2,1-4H3/t27?,28?,29?,32-,33+,34?,36?,37-/m0/s1
• InChIKey: WIVLGHLCLBVQHU-VTKLDKIOSA-N
• XLogP: 8.51
• TPSA: 140.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.95
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate (CID 42602430) is 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](OC(=O)C4CCC(C(=O)OC)CC4)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1.

What is the InChIKey of 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate?

The InChIKey is WIVLGHLCLBVQHU-VTKLDKIOSA-N. The full InChI is InChI=1S/C44H57F6N5O8/c1-5-32-20-34(21-33(6-2)55(32)42(59)63-36-13-11-28(12-14-36)39(57)61-4)54(24-26-17-30(43(45,46)47)19-31(18-26)44(48,49)50)41-51-22-35(23-52-41)53-16-15-37(25-53)62-40(58)29-9-7-27(8-10-29)38(56)60-3/h17-19,22-23,27-29,32-34,36-37H,5-16,20-21,24-25H2,1-4H3/t27?,28?,29?,32-,33+,34?,36?,37-/m0/s1.

What are the key properties of 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate?

4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate has a molecular weight of 897.95 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 42602430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).