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

C28H26ClF3N2O5 — CID 134261998

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=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)
InChIKeyAKWQVFJCPSUJBC-UHFFFAOYSA-N
MW562.97 g/mol
LogP6.08
Rot. Bonds8

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

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134261998) has the molecular formula C28H26ClF3N2O5 and a molecular weight of 562.97 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
PubChem CID134261998
Molecular FormulaC28H26ClF3N2O5
Molecular Weight562.97 g/mol
Exact Mass562.15
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=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)
InChIKeyAKWQVFJCPSUJBC-UHFFFAOYSA-N
XLogP6.08
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 56.08
H-Bond Donors ≤ 53
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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid (CID 134261998) is 4-[[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-[[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-[[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(CC2CCC(O)CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[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-UHFFFAOYSA-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).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?
4-[[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-[[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 134261998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).