methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

C21H25ClF3NO5 — CID 146193012

IUPACmethyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C21H25ClF3NO5/c1-11-14(18(27)28-3)8-15(22)17-16(11)30-19(2,31-17)12-4-6-13(7-5-12)26-20(9-29-10-20)21(23,24)25/h8,12-13,26H,4-7,9-10H2,1-3H3
InChIKeyLQBAQVWWNYJTQY-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.40
Rot. Bonds4

About methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 146193012) has the molecular formula C21H25ClF3NO5 and a molecular weight of 463.88 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID146193012
Molecular FormulaC21H25ClF3NO5
Molecular Weight463.88 g/mol
Exact Mass463.14
IUPAC Namemethyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C21H25ClF3NO5/c1-11-14(18(27)28-3)8-15(22)17-16(11)30-19(2,31-17)12-4-6-13(7-5-12)26-20(9-29-10-20)21(23,24)25/h8,12-13,26H,4-7,9-10H2,1-3H3
InChIKeyLQBAQVWWNYJTQY-UHFFFAOYSA-N
XLogP4.40
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 146193012) is methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2.
What is the InChIKey of methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is LQBAQVWWNYJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3NO5/c1-11-14(18(27)28-3)8-15(22)17-16(11)30-19(2,31-17)12-4-6-13(7-5-12)26-20(9-29-10-20)21(23,24)25/h8,12-13,26H,4-7,9-10H2,1-3H3.
What are the key properties of methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 463.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146193012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).