methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate

C18H21ClF3NO4 — CID 146192992

IUPACmethyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C18H21ClF3NO4/c1-10-12(16(24)25-3)8-13(19)15-14(10)26-17(2,27-15)11-4-6-23(7-5-11)9-18(20,21)22/h8,11H,4-7,9H2,1-3H3
InChIKeyQEUDXZXFNOPAQL-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.20
Rot. Bonds3

About methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 146192992) has the molecular formula C18H21ClF3NO4 and a molecular weight of 407.82 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
PubChem CID146192992
Molecular FormulaC18H21ClF3NO4
Molecular Weight407.82 g/mol
Exact Mass407.11
IUPAC Namemethyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C18H21ClF3NO4/c1-10-12(16(24)25-3)8-13(19)15-14(10)26-17(2,27-15)11-4-6-23(7-5-11)9-18(20,21)22/h8,11H,4-7,9H2,1-3H3
InChIKeyQEUDXZXFNOPAQL-UHFFFAOYSA-N
XLogP4.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate (CID 146192992) is methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2.
What is the InChIKey of methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is QEUDXZXFNOPAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3NO4/c1-10-12(16(24)25-3)8-13(19)15-14(10)26-17(2,27-15)11-4-6-23(7-5-11)9-18(20,21)22/h8,11H,4-7,9H2,1-3H3.
What are the key properties of methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 407.82 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146192992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).