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

C28H24ClF5N2O5 — CID 134261893

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C28H24ClF5N2O5/c29-20-6-8-22(41-27(31)32)23(24(20)30)17-3-7-21(36(40)14-17)19(13-15-9-11-28(33,34)12-10-15)25(37)35-18-4-1-16(2-5-18)26(38)39/h1-8,14-15,19,27H,9-13H2,(H,35,37)(H,38,39)
InChIKeyFYTORULIARDUTO-UHFFFAOYSA-N
MW598.95 g/mol
LogP7.02
Rot. Bonds9

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134261893) has the molecular formula C28H24ClF5N2O5 and a molecular weight of 598.95 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid
PubChem CID134261893
Molecular FormulaC28H24ClF5N2O5
Molecular Weight598.95 g/mol
Exact Mass598.13
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CCC(F)(F)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C28H24ClF5N2O5/c29-20-6-8-22(41-27(31)32)23(24(20)30)17-3-7-21(36(40)14-17)19(13-15-9-11-28(33,34)12-10-15)25(37)35-18-4-1-16(2-5-18)26(38)39/h1-8,14-15,19,27H,9-13H2,(H,35,37)(H,38,39)
InChIKeyFYTORULIARDUTO-UHFFFAOYSA-N
XLogP7.02
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid (CID 134261893) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=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-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid?
The InChIKey is FYTORULIARDUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF5N2O5/c29-20-6-8-22(41-27(31)32)23(24(20)30)17-3-7-21(36(40)14-17)19(13-15-9-11-28(33,34)12-10-15)25(37)35-18-4-1-16(2-5-18)26(38)39/h1-8,14-15,19,27H,9-13H2,(H,35,37)(H,38,39).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid has a molecular weight of 598.95 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).