methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate

C29H36F3NO7 — CID 58115677

IUPACmethyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CO)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C29H36F3NO7/c1-18-5-8-20(9-6-18)27(35)33(21(16-37-2)17-38-3)25-11-10-22(14-23(25)28(36)39-4)40-26-12-7-19(15-34)13-24(26)29(30,31)32/h7,10-14,18,20-21,34H,5-6,8-9,15-17H2,1-4H3
InChIKeyTZDKORSXOPGRPN-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.60
Rot. Bonds11

About methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate

methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate (PubChem CID 58115677) has the molecular formula C29H36F3NO7 and a molecular weight of 567.60 g/mol. Its IUPAC name is methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate
PubChem CID58115677
Molecular FormulaC29H36F3NO7
Molecular Weight567.60 g/mol
Exact Mass567.24
IUPAC Namemethyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CO)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C29H36F3NO7/c1-18-5-8-20(9-6-18)27(35)33(21(16-37-2)17-38-3)25-11-10-22(14-23(25)28(36)39-4)40-26-12-7-19(15-34)13-24(26)29(30,31)32/h7,10-14,18,20-21,34H,5-6,8-9,15-17H2,1-4H3
InChIKeyTZDKORSXOPGRPN-UHFFFAOYSA-N
XLogP5.60
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate (CID 58115677) is methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CO)cc2C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is TZDKORSXOPGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO7/c1-18-5-8-20(9-6-18)27(35)33(21(16-37-2)17-38-3)25-11-10-22(14-23(25)28(36)39-4)40-26-12-7-19(15-34)13-24(26)29(30,31)32/h7,10-14,18,20-21,34H,5-6,8-9,15-17H2,1-4H3.
What are the key properties of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate?
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 567.60 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 58115677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).