4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid

C29H25ClF5NO5 — CID 160903604

About 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid (PubChem CID 160903604) has the molecular formula C29H25ClF5NO5 and a molecular weight of 597.96 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid
• PubChem CID: 160903604
• Molecular Formula: C29H25ClF5NO5
• Molecular Weight: 597.96 g/mol
• Exact Mass: 597.13
• IUPAC Name: 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)C(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C29H25ClF5NO5/c30-21-6-8-24(41-28(32)33)25(26(21)31)19-5-7-22(36(40)15-19)20(13-17-9-11-29(34,35)12-10-17)23(37)14-16-1-3-18(4-2-16)27(38)39/h1-8,15,17,20,28H,9-14H2,(H,38,39)
• InChIKey: SPVKANOHJPSBSB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 90.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.96
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid (CID 160903604) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid.

What is the SMILES notation for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid is O=C(O)c1ccc(CC(=O)C(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid?

The InChIKey is SPVKANOHJPSBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF5NO5/c30-21-6-8-24(41-28(32)33)25(26(21)31)19-5-7-22(36(40)15-19)20(13-17-9-11-29(34,35)12-10-17)23(37)14-16-1-3-18(4-2-16)27(38)39/h1-8,15,17,20,28H,9-14H2,(H,38,39).

What are the key properties of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid?

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid has a molecular weight of 597.96 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4,4-difluorocyclohexyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 160903604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).