methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

C20H25ClF3NO4 — CID 59562776

IUPACmethyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(Cl)cc2C)CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C20H25ClF3NO4/c1-12-8-14(21)9-13(2)16(12)10-17(26)25-19(18(27)28-3)6-4-15(5-7-19)29-11-20(22,23)24/h8-9,15H,4-7,10-11H2,1-3H3,(H,25,26)
InChIKeySIFSIGDGOLMGOS-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.05
Rot. Bonds6

About methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 59562776) has the molecular formula C20H25ClF3NO4 and a molecular weight of 435.87 g/mol. Its IUPAC name is methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
PubChem CID59562776
Molecular FormulaC20H25ClF3NO4
Molecular Weight435.87 g/mol
Exact Mass435.14
IUPAC Namemethyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(Cl)cc2C)CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C20H25ClF3NO4/c1-12-8-14(21)9-13(2)16(12)10-17(26)25-19(18(27)28-3)6-4-15(5-7-19)29-11-20(22,23)24/h8-9,15H,4-7,10-11H2,1-3H3,(H,25,26)
InChIKeySIFSIGDGOLMGOS-UHFFFAOYSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (CID 59562776) is methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2c(C)cc(Cl)cc2C)CCC(OCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is SIFSIGDGOLMGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3NO4/c1-12-8-14(21)9-13(2)16(12)10-17(26)25-19(18(27)28-3)6-4-15(5-7-19)29-11-20(22,23)24/h8-9,15H,4-7,10-11H2,1-3H3,(H,25,26).
What are the key properties of methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-chloro-2,6-dimethylphenyl)acetyl]amino]-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).