[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate

C36H39Cl2F2N3O7 — CID 90187034

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate (PubChem CID 90187034) has the molecular formula C36H39Cl2F2N3O7 and a molecular weight of 734.62 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate
• PubChem CID: 90187034
• Molecular Formula: C36H39Cl2F2N3O7
• Molecular Weight: 734.62 g/mol
• Exact Mass: 733.21
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate
• SMILES: NC1CCC(NC(=O)c2ccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1
• InChI: InChI=1S/C36H39Cl2F2N3O7/c37-28-16-43(46)17-29(38)27(28)15-31(22-6-12-30(50-36(39)40)33(13-22)48-19-21-3-4-21)49-35(45)23-5-11-26(32(14-23)47-18-20-1-2-20)34(44)42-25-9-7-24(41)8-10-25/h5-6,11-14,16-17,20-21,24-25,31,36H,1-4,7-10,15,18-19,41H2,(H,42,44)/t24?,25?,31-/m0/s1
• InChIKey: VUPAMYGONJGRCJ-DKVSQIIISA-N
• XLogP: 6.95
• TPSA: 136.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.62
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate (CID 90187034) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate is NC1CCC(NC(=O)c2ccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate?

The InChIKey is VUPAMYGONJGRCJ-DKVSQIIISA-N. The full InChI is InChI=1S/C36H39Cl2F2N3O7/c37-28-16-43(46)17-29(38)27(28)15-31(22-6-12-30(50-36(39)40)33(13-22)48-19-21-3-4-21)49-35(45)23-5-11-26(32(14-23)47-18-20-1-2-20)34(44)42-25-9-7-24(41)8-10-25/h5-6,11-14,16-17,20-21,24-25,31,36H,1-4,7-10,15,18-19,41H2,(H,42,44)/t24?,25?,31-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate has a molecular weight of 734.62 g/mol, XLogP of 6.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-[(4-aminocyclohexyl)carbamoyl]-3-(cyclopropylmethoxy)benzoate is sourced from PubChem (CID 90187034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).