2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C99H114ClF9N8O15 — CID 158728054

IUPAC2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1cc(Oc2ncc(Cc3ccccn3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H40F3N3O5.C34H38F3N3O5.C30H36ClF3N2O5/c1-22-7-9-24(10-8-22)33(42)41(26-11-13-27(44-2)14-12-26)31-16-15-28(20-29(31)34(43)45-3)46-32-30(35(36,37)38)19-23(21-40-32)18-25-6-4-5-17-39-25;1-21-6-8-23(9-7-21)32(41)40(25-10-12-26(44-2)13-11-25)30-15-14-27(19-28(30)33(42)43)45-31-29(34(35,36)37)18-22(20-39-31)17-24-5-3-4-16-38-24;1-18-4-6-20(7-5-18)28(37)36(21-8-10-22(39-2)11-9-21)26-13-12-23(15-24(26)29(38)40-3)41-27-25(30(32,33)34)14-19(16-31)17-35-27/h4-6,15-17,19-22,24,26-27H,7-14,18H2,1-3H3;3-5,14-16,18-21,23,25-26H,6-13,17H2,1-2H3,(H,42,43);12-15,17-18,20-22H,4-11,16H2,1-3H3
InChIKeyIKTGWKSYMPTIKA-UHFFFAOYSA-N
MW1862.48 g/mol
LogP23.01
Rot. Bonds26

About 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158728054) has the molecular formula C99H114ClF9N8O15 and a molecular weight of 1862.48 g/mol. Its IUPAC name is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID158728054
Molecular FormulaC99H114ClF9N8O15
Molecular Weight1862.48 g/mol
Exact Mass1860.79
IUPAC Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1cc(Oc2ncc(Cc3ccccn3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H40F3N3O5.C34H38F3N3O5.C30H36ClF3N2O5/c1-22-7-9-24(10-8-22)33(42)41(26-11-13-27(44-2)14-12-26)31-16-15-28(20-29(31)34(43)45-3)46-32-30(35(36,37)38)19-23(21-40-32)18-25-6-4-5-17-39-25;1-21-6-8-23(9-7-21)32(41)40(25-10-12-26(44-2)13-11-25)30-15-14-27(19-28(30)33(42)43)45-31-29(34(35,36)37)18-22(20-39-31)17-24-5-3-4-16-38-24;1-18-4-6-20(7-5-18)28(37)36(21-8-10-22(39-2)11-9-21)26-13-12-23(15-24(26)29(38)40-3)41-27-25(30(32,33)34)14-19(16-31)17-35-27/h4-6,15-17,19-22,24,26-27H,7-14,18H2,1-3H3;3-5,14-16,18-21,23,25-26H,6-13,17H2,1-2H3,(H,42,43);12-15,17-18,20-22H,4-11,16H2,1-3H3
InChIKeyIKTGWKSYMPTIKA-UHFFFAOYSA-N
XLogP23.01
TPSA270.66 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001862.48
LogP ≤ 523.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
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
5-[[5-[(4-Hydroxy-1-piperidyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772749
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridyloxymethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772757
2-[Methyl-(4-methylbenzoyl)amino]-5-[[5-(2-pyridyloxymethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772841
2-[Isopropyl-(4-methylbenzoyl)amino]-5-[[5-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772852
5-[5-[(2,6-Dimethylpyridin-3-yl)oxymethyl]-3-(trifluoromethyl)pyridin-2-yl]oxy-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
CID 25154385
4-Fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-pyridin-3-yl-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 25187272
4-Fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 25187838
Methyl 5-[5-(chloromethyl)-3-(trifluoromethyl)pyridin-2-yl]oxy-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115583
4-Fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 58115602

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158728054) is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC(=O)c1cc(Oc2ncc(Cc3ccccn3)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CCC(OC)CC1.COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is IKTGWKSYMPTIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O5.C34H38F3N3O5.C30H36ClF3N2O5/c1-22-7-9-24(10-8-22)33(42)41(26-11-13-27(44-2)14-12-26)31-16-15-28(20-29(31)34(43)45-3)46-32-30(35(36,37)38)19-23(21-40-32)18-25-6-4-5-17-39-25;1-21-6-8-23(9-7-21)32(41)40(25-10-12-26(44-2)13-11-25)30-15-14-27(19-28(30)33(42)43)45-31-29(34(35,36)37)18-22(20-39-31)17-24-5-3-4-16-38-24;1-18-4-6-20(7-5-18)28(37)36(21-8-10-22(39-2)11-9-21)26-13-12-23(15-24(26)29(38)40-3)41-27-25(30(32,33)34)14-19(16-31)17-35-27/h4-6,15-17,19-22,24,26-27H,7-14,18H2,1-3H3;3-5,14-16,18-21,23,25-26H,6-13,17H2,1-2H3,(H,42,43);12-15,17-18,20-22H,4-11,16H2,1-3H3.
What are the key properties of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 1862.48 g/mol, XLogP of 23.01, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158728054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).