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

C29H28ClF3N2O6 — CID 134261970

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid
SMILESCC1(O)CCC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
InChIInChI=1S/C29H28ClF3N2O6/c1-29(39)12-10-16(11-13-29)14-20(26(36)34-19-5-2-17(3-6-19)27(37)38)22-8-4-18(15-35(22)40)24-23(41-28(32)33)9-7-21(30)25(24)31/h2-9,15-16,20,28,39H,10-14H2,1H3,(H,34,36)(H,37,38)
InChIKeyPXYKTUTYSZAMSE-UHFFFAOYSA-N
MW593.00 g/mol
LogP6.13
Rot. Bonds9

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134261970) has the molecular formula C29H28ClF3N2O6 and a molecular weight of 593.00 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid
PubChem CID134261970
Molecular FormulaC29H28ClF3N2O6
Molecular Weight593.00 g/mol
Exact Mass592.16
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid
SMILESCC1(O)CCC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
InChIInChI=1S/C29H28ClF3N2O6/c1-29(39)12-10-16(11-13-29)14-20(26(36)34-19-5-2-17(3-6-19)27(37)38)22-8-4-18(15-35(22)40)24-23(41-28(32)33)9-7-21(30)25(24)31/h2-9,15-16,20,28,39H,10-14H2,1H3,(H,34,36)(H,37,38)
InChIKeyPXYKTUTYSZAMSE-UHFFFAOYSA-N
XLogP6.13
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.00
LogP ≤ 56.13
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-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)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-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid (CID 134261970) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)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-hydroxy-4-methylcyclohexyl)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-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid is CC1(O)CCC(CC(C(=O)Nc2ccc(C(=O)O)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-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid?
The InChIKey is PXYKTUTYSZAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O6/c1-29(39)12-10-16(11-13-29)14-20(26(36)34-19-5-2-17(3-6-19)27(37)38)22-8-4-18(15-35(22)40)24-23(41-28(32)33)9-7-21(30)25(24)31/h2-9,15-16,20,28,39H,10-14H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid has a molecular weight of 593.00 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).