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

C26H26Cl2F2N3O5+ — CID 89484899

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate (PubChem CID 89484899) has the molecular formula C26H26Cl2F2N3O5+ and a molecular weight of 569.41 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate
• PubChem CID: 89484899
• Molecular Formula: C26H26Cl2F2N3O5+
• Molecular Weight: 569.41 g/mol
• Exact Mass: 568.12
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate
• SMILES: Nc1ccc(CNC(=O)O[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C26H25Cl2F2N3O5/c27-20-12-33(35)13-21(28)19(20)10-23(38-26(34)32-11-15-3-6-18(31)7-4-15)17-5-8-22(37-25(29)30)24(9-17)36-14-16-1-2-16/h3-9,12-13,16,23,25H,1-2,10-11,14,31H2,(H-,32,34,35)/p+1/t23-/m0/s1
• InChIKey: GEVQVIOJQLIJSX-QHCPKHFHSA-O
• XLogP: 5.70
• TPSA: 106.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.41
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
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-hydroxyl_pyridine', '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-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate (CID 89484899) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate is Nc1ccc(CNC(=O)O[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

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

The InChIKey is GEVQVIOJQLIJSX-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H25Cl2F2N3O5/c27-20-12-33(35)13-21(28)19(20)10-23(38-26(34)32-11-15-3-6-18(31)7-4-15)17-5-8-22(37-25(29)30)24(9-17)36-14-16-1-2-16/h3-9,12-13,16,23,25H,1-2,10-11,14,31H2,(H-,32,34,35)/p+1/t23-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate has a molecular weight of 569.41 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 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-hydroxypyridin-1-ium-4-yl)ethyl] N-[(4-aminophenyl)methyl]carbamate is sourced from PubChem (CID 89484899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).