methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate

C36H45F4N5O8 — CID 58115881

IUPACmethyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cc3cn(COC(=O)C(C)(C)C)nn3)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C36H45F4N5O8/c1-21-8-10-23(11-9-21)32(46)45(25(18-49-5)19-50-6)29-15-28(37)30(14-26(29)33(47)51-7)53-31-27(36(38,39)40)13-22(16-41-31)12-24-17-44(43-42-24)20-52-34(48)35(2,3)4/h13-17,21,23,25H,8-12,18-20H2,1-7H3
InChIKeyDCRLYGMTANDIJN-UHFFFAOYSA-N
MW751.77 g/mol
LogP6.37
Rot. Bonds14

About methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate

methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 58115881) has the molecular formula C36H45F4N5O8 and a molecular weight of 751.77 g/mol. Its IUPAC name is methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID58115881
Molecular FormulaC36H45F4N5O8
Molecular Weight751.77 g/mol
Exact Mass751.32
IUPAC Namemethyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cc3cn(COC(=O)C(C)(C)C)nn3)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C36H45F4N5O8/c1-21-8-10-23(11-9-21)32(46)45(25(18-49-5)19-50-6)29-15-28(37)30(14-26(29)33(47)51-7)53-31-27(36(38,39)40)13-22(16-41-31)12-24-17-44(43-42-24)20-52-34(48)35(2,3)4/h13-17,21,23,25H,8-12,18-20H2,1-7H3
InChIKeyDCRLYGMTANDIJN-UHFFFAOYSA-N
XLogP6.37
TPSA144.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.77
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate (CID 58115881) is methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cc3cn(COC(=O)C(C)(C)C)nn3)cc2C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is DCRLYGMTANDIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F4N5O8/c1-21-8-10-23(11-9-21)32(46)45(25(18-49-5)19-50-6)29-15-28(37)30(14-26(29)33(47)51-7)53-31-27(36(38,39)40)13-22(16-41-31)12-24-17-44(43-42-24)20-52-34(48)35(2,3)4/h13-17,21,23,25H,8-12,18-20H2,1-7H3.
What are the key properties of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 751.77 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[1-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 58115881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).