1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide

C111H97Cl4F3N18O13S — CID 159828661

About 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide

1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (PubChem CID 159828661) has the molecular formula C111H97Cl4F3N18O13S and a molecular weight of 2121.98 g/mol. Its IUPAC name is 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
• PubChem CID: 159828661
• Molecular Formula: C111H97Cl4F3N18O13S
• Molecular Weight: 2121.98 g/mol
• Exact Mass: 2118.59
• IUPAC Name: 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
• SMILES: CC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3nccs3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(CO)nn3)c[n+]2[O-])cc1
• InChI: InChI=1S/C28H24ClF2N5O3.C28H26ClN5O4.C28H24ClN3O3S.C27H23ClFN5O3/c1-16(37)18-4-8-21(9-5-18)32-28(38)23(12-17-2-3-17)26-10-6-19(14-36(26)39)22-13-20(29)7-11-25(22)35-15-24(27(30)31)33-34-35;1-17(36)19-4-8-22(9-5-19)30-28(37)25(12-18-2-3-18)27-10-6-20(14-34(27)38)24-13-21(29)7-11-26(24)33-15-23(16-35)31-32-33;1-17(33)19-4-8-22(9-5-19)31-27(34)25(14-18-2-3-18)26-11-6-20(16-32(26)35)24-15-21(29)7-10-23(24)28-30-12-13-36-28;1-16(35)21-7-4-18(11-24(21)29)12-27(36)23(10-17-2-3-17)26-8-5-19(14-34(26)37)22-13-20(28)6-9-25(22)33-15-30-31-32-33/h4-11,13-15,17,23,27H,2-3,12H2,1H3,(H,32,38);4-11,13-15,18,25,35H,2-3,12,16H2,1H3,(H,30,37);4-13,15-16,18,25H,2-3,14H2,1H3,(H,31,34);4-9,11,13-15,17,23H,2-3,10,12H2,1H3
• InChIKey: NNEBFNBJFDPNEG-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 418.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.98
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The IUPAC name of 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (CID 159828661) is 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.

What is the SMILES notation for 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The canonical SMILES for 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide is CC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1F.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3nccs3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cc(CO)nn3)c[n+]2[O-])cc1.

What is the InChIKey of 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The InChIKey is NNEBFNBJFDPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N5O3.C28H26ClN5O4.C28H24ClN3O3S.C27H23ClFN5O3/c1-16(37)18-4-8-21(9-5-18)32-28(38)23(12-17-2-3-17)26-10-6-19(14-36(26)39)22-13-20(29)7-11-25(22)35-15-24(27(30)31)33-34-35;1-17(36)19-4-8-22(9-5-19)30-28(37)25(12-18-2-3-18)27-10-6-20(14-34(27)38)24-13-21(29)7-11-26(24)33-15-23(16-35)31-32-33;1-17(33)19-4-8-22(9-5-19)31-27(34)25(14-18-2-3-18)26-11-6-20(16-32(26)35)24-15-21(29)7-10-23(24)28-30-12-13-36-28;1-16(35)21-7-4-18(11-24(21)29)12-27(36)23(10-17-2-3-17)26-8-5-19(14-34(26)37)22-13-20(28)6-9-25(22)33-15-30-31-32-33/h4-11,13-15,17,23,27H,2-3,12H2,1H3,(H,32,38);4-11,13-15,18,25,35H,2-3,12,16H2,1H3,(H,30,37);4-13,15-16,18,25H,2-3,14H2,1H3,(H,31,34);4-9,11,13-15,17,23H,2-3,10,12H2,1H3.

What are the key properties of 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide has a molecular weight of 2121.98 g/mol, XLogP of 21.46, 35 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyl-3-fluorophenyl)-3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-[4-(hydroxymethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide is sourced from PubChem (CID 159828661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).