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

C28H26ClF3N2O6 — CID 134262099

IUPAC4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CCC(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C28H26ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,19-20,28,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15?,19?,20-/m1/s1
InChIKeyWVAWTXJGGXPRFT-RGKRWLCDSA-N
MW578.97 g/mol
LogP5.74
Rot. Bonds9

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

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134262099) has the molecular formula C28H26ClF3N2O6 and a molecular weight of 578.97 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
PubChem CID134262099
Molecular FormulaC28H26ClF3N2O6
Molecular Weight578.97 g/mol
Exact Mass578.14
IUPAC Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CCC(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C28H26ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,19-20,28,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15?,19?,20-/m1/s1
InChIKeyWVAWTXJGGXPRFT-RGKRWLCDSA-N
XLogP5.74
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-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-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid (CID 134262099) is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?
The InChIKey is WVAWTXJGGXPRFT-RGKRWLCDSA-N. The full InChI is InChI=1S/C28H26ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,19-20,28,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15?,19?,20-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid has a molecular weight of 578.97 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).