4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid

C28H26ClF3N2O5 — CID 134261995

About 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134261995) has the molecular formula C28H26ClF3N2O5 and a molecular weight of 562.97 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
• PubChem CID: 134261995
• Molecular Formula: C28H26ClF3N2O5
• Molecular Weight: 562.97 g/mol
• Exact Mass: 562.15
• IUPAC Name: 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@H](CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C28H26ClF3N2O5/c29-22-11-10-20(26(31)32)24(25(22)30)17-5-12-23(34(39)14-17)21(13-15-1-8-19(35)9-2-15)27(36)33-18-6-3-16(4-7-18)28(37)38/h3-7,10-12,14-15,19,21,26,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15?,19?,21-/m1/s1
• InChIKey: AKWQVFJCPSUJBC-FFYTWODTSA-N
• XLogP: 6.08
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.97
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid (CID 134261995) is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?

The InChIKey is AKWQVFJCPSUJBC-FFYTWODTSA-N. The full InChI is InChI=1S/C28H26ClF3N2O5/c29-22-11-10-20(26(31)32)24(25(22)30)17-5-12-23(34(39)14-17)21(13-15-1-8-19(35)9-2-15)27(36)33-18-6-3-16(4-7-18)28(37)38/h3-7,10-12,14-15,19,21,26,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15?,19?,21-/m1/s1.

What are the key properties of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid has a molecular weight of 562.97 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).