methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate

C22H25ClF3NO5 — CID 175434410

IUPACmethyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1C(C)OC(C)(C1CCN(C(=O)C3(C(F)(F)F)CC3)CC1)O2
InChIInChI=1S/C22H25ClF3NO5/c1-12-17-15(18(28)30-3)10-14(23)11-16(17)32-20(2,31-12)13-4-8-27(9-5-13)19(29)21(6-7-21)22(24,25)26/h10-13H,4-9H2,1-3H3
InChIKeyARSLHLSMYPKFRL-UHFFFAOYSA-N
MW475.89 g/mol
LogP4.89
Rot. Bonds3

About methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate

methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate (PubChem CID 175434410) has the molecular formula C22H25ClF3NO5 and a molecular weight of 475.89 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate
PubChem CID175434410
Molecular FormulaC22H25ClF3NO5
Molecular Weight475.89 g/mol
Exact Mass475.14
IUPAC Namemethyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1C(C)OC(C)(C1CCN(C(=O)C3(C(F)(F)F)CC3)CC1)O2
InChIInChI=1S/C22H25ClF3NO5/c1-12-17-15(18(28)30-3)10-14(23)11-16(17)32-20(2,31-12)13-4-8-27(9-5-13)19(29)21(6-7-21)22(24,25)26/h10-13H,4-9H2,1-3H3
InChIKeyARSLHLSMYPKFRL-UHFFFAOYSA-N
XLogP4.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate (CID 175434410) is methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate is COC(=O)c1cc(Cl)cc2c1C(C)OC(C)(C1CCN(C(=O)C3(C(F)(F)F)CC3)CC1)O2.
What is the InChIKey of methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate?
The InChIKey is ARSLHLSMYPKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO5/c1-12-17-15(18(28)30-3)10-14(23)11-16(17)32-20(2,31-12)13-4-8-27(9-5-13)19(29)21(6-7-21)22(24,25)26/h10-13H,4-9H2,1-3H3.
What are the key properties of methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate?
methyl 7-chloro-2,4-dimethyl-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate has a molecular weight of 475.89 g/mol, XLogP of 4.89, 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-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-4H-1,3-benzodioxine-5-carboxylate is sourced from PubChem (CID 175434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).