[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate

C27H27Cl2F2N3O5 — CID 71542820

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate (PubChem CID 71542820) has the molecular formula C27H27Cl2F2N3O5 and a molecular weight of 582.43 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate
• PubChem CID: 71542820
• Molecular Formula: C27H27Cl2F2N3O5
• Molecular Weight: 582.43 g/mol
• Exact Mass: 581.13
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate
• SMILES: CN(Cc1ccc(N)cc1)C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C27H27Cl2F2N3O5/c1-33(12-16-4-7-19(32)8-5-16)27(35)39-24(11-20-21(28)13-34(36)14-22(20)29)18-6-9-23(38-26(30)31)25(10-18)37-15-17-2-3-17/h4-10,13-14,17,24,26H,2-3,11-12,15,32H2,1H3/t24-/m0/s1
• InChIKey: XQRIHYTVJOARDW-DEOSSOPVSA-N
• XLogP: 6.15
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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] N-[(4-aminophenyl)methyl]-N-methylcarbamate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate (CID 71542820) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate is CN(Cc1ccc(N)cc1)C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate?

The InChIKey is XQRIHYTVJOARDW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O5/c1-33(12-16-4-7-19(32)8-5-16)27(35)39-24(11-20-21(28)13-34(36)14-22(20)29)18-6-9-23(38-26(30)31)25(10-18)37-15-17-2-3-17/h4-10,13-14,17,24,26H,2-3,11-12,15,32H2,1H3/t24-/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] N-[(4-aminophenyl)methyl]-N-methylcarbamate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]-N-methylcarbamate has a molecular weight of 582.43 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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] N-[(4-aminophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 71542820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).