[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate

C32H35ClF4N2O3 — CID 58920526

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate (PubChem CID 58920526) has the molecular formula C32H35ClF4N2O3 and a molecular weight of 607.09 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate
• PubChem CID: 58920526
• Molecular Formula: C32H35ClF4N2O3
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.23
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C32H35ClF4N2O3/c1-20(2)26-14-12-21(3)16-27(26)41-30(40)39-31(18-22-8-5-4-6-9-22,28-15-13-24(33)19-38-28)23-10-7-11-25(17-23)42-32(36,37)29(34)35/h4-11,13,15,17,19-21,26-27,29H,12,14,16,18H2,1-3H3,(H,39,40)/t21-,26+,27-,31-/m0/s1
• InChIKey: OFQATWJERUBDSO-QBLGKZKTSA-N
• XLogP: 8.65
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate (CID 58920526) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate?

The InChIKey is OFQATWJERUBDSO-QBLGKZKTSA-N. The full InChI is InChI=1S/C32H35ClF4N2O3/c1-20(2)26-14-12-21(3)16-27(26)41-30(40)39-31(18-22-8-5-4-6-9-22,28-15-13-24(33)19-38-28)23-10-7-11-25(17-23)42-32(36,37)29(34)35/h4-11,13,15,17,19-21,26-27,29H,12,14,16,18H2,1-3H3,(H,39,40)/t21-,26+,27-,31-/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate?

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate has a molecular weight of 607.09 g/mol, XLogP of 8.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 58920526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).