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

C20H23ClF3NO5 — CID 146192997

IUPAC7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C20H23ClF3NO5/c1-10-13(17(26)27)7-14(21)16-15(10)29-18(2,30-16)11-3-5-12(6-4-11)25-19(8-28-9-19)20(22,23)24/h7,11-12,25H,3-6,8-9H2,1-2H3,(H,26,27)
InChIKeyFMDCHNKQYIMWSD-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.31
Rot. Bonds4

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

7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 146192997) has the molecular formula C20H23ClF3NO5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID146192997
Molecular FormulaC20H23ClF3NO5
Molecular Weight449.85 g/mol
Exact Mass449.12
IUPAC Name7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2
InChIInChI=1S/C20H23ClF3NO5/c1-10-13(17(26)27)7-14(21)16-15(10)29-18(2,30-16)11-3-5-12(6-4-11)25-19(8-28-9-19)20(22,23)24/h7,11-12,25H,3-6,8-9H2,1-2H3,(H,26,27)
InChIKeyFMDCHNKQYIMWSD-UHFFFAOYSA-N
XLogP4.31
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 146192997) is 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(NC3(C(F)(F)F)COC3)CC1)O2.
What is the InChIKey of 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is FMDCHNKQYIMWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO5/c1-10-13(17(26)27)7-14(21)16-15(10)29-18(2,30-16)11-3-5-12(6-4-11)25-19(8-28-9-19)20(22,23)24/h7,11-12,25H,3-6,8-9H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 449.85 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,4-dimethyl-2-[4-[[3-(trifluoromethyl)oxetan-3-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 146192997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).