4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C61H64F8N6O9 — CID 158612334

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4ccc[n+]([O-])c4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(Cc3cccnc3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C31H33F4N3O4.C30H31F4N3O5/c1-18(2)38(29(39)22-9-7-19(3)8-10-22)26-15-25(32)27(14-23(26)30(40)41-4)42-28-24(31(33,34)35)13-21(17-37-28)12-20-6-5-11-36-16-20;1-17(2)37(28(38)21-8-6-18(3)7-9-21)25-14-24(31)26(13-22(25)29(39)40)42-27-23(30(32,33)34)12-20(15-35-27)11-19-5-4-10-36(41)16-19/h5-6,11,13-19,22H,7-10,12H2,1-4H3;4-5,10,12-18,21H,6-9,11H2,1-3H3,(H,39,40)
InChIKeyHWZIORGVMRXDLE-UHFFFAOYSA-N
MW1177.20 g/mol
LogP13.89
Rot. Bonds16

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158612334) has the molecular formula C61H64F8N6O9 and a molecular weight of 1177.20 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID158612334
Molecular FormulaC61H64F8N6O9
Molecular Weight1177.20 g/mol
Exact Mass1176.46
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4ccc[n+]([O-])c4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(Cc3cccnc3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C31H33F4N3O4.C30H31F4N3O5/c1-18(2)38(29(39)22-9-7-19(3)8-10-22)26-15-25(32)27(14-23(26)30(40)41-4)42-28-24(31(33,34)35)13-21(17-37-28)12-20-6-5-11-36-16-20;1-17(2)37(28(38)21-8-6-18(3)7-9-21)25-14-24(31)26(13-22(25)29(39)40)42-27-23(30(32,33)34)12-20(15-35-27)11-19-5-4-10-36(41)16-19/h5-6,11,13-19,22H,7-10,12H2,1-4H3;4-5,10,12-18,21H,6-9,11H2,1-3H3,(H,39,40)
InChIKeyHWZIORGVMRXDLE-UHFFFAOYSA-N
XLogP13.89
TPSA188.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.20
LogP ≤ 513.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
5-[[5-Acetyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24862979
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-morpholino-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863050
5-[[5-Cyclopropyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863052
5-[[5-Ethyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863054
5-[[5-Cyano-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863141
5-[[5-Iodo-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863142
5-[[3-(Difluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772606
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[6-(4-pyridyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772611
5-[[5-[(2,6-Dimethyl-3-pyridyl)oxymethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772677

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158612334) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4ccc[n+]([O-])c4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(Cc3cccnc3)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is HWZIORGVMRXDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N3O4.C30H31F4N3O5/c1-18(2)38(29(39)22-9-7-19(3)8-10-22)26-15-25(32)27(14-23(26)30(40)41-4)42-28-24(31(33,34)35)13-21(17-37-28)12-20-6-5-11-36-16-20;1-17(2)37(28(38)21-8-6-18(3)7-9-21)25-14-24(31)26(13-22(25)29(39)40)42-27-23(30(32,33)34)12-20(15-35-27)11-19-5-4-10-36(41)16-19/h5-6,11,13-19,22H,7-10,12H2,1-4H3;4-5,10,12-18,21H,6-9,11H2,1-3H3,(H,39,40).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 1177.20 g/mol, XLogP of 13.89, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158612334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).