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

C20H25ClFNO4 — CID 156852236

IUPAC7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(NC3CC(F)C3)CC1)O2
InChIInChI=1S/C20H25ClFNO4/c1-10-15(19(24)25)9-16(21)18-17(10)26-20(2,27-18)11-3-5-13(6-4-11)23-14-7-12(22)8-14/h9,11-14,23H,3-8H2,1-2H3,(H,24,25)
InChIKeyGKGBATYAKZGYGC-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.48
Rot. Bonds4

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

7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 156852236) has the molecular formula C20H25ClFNO4 and a molecular weight of 397.87 g/mol. Its IUPAC name is 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID156852236
Molecular FormulaC20H25ClFNO4
Molecular Weight397.87 g/mol
Exact Mass397.15
IUPAC Name7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(NC3CC(F)C3)CC1)O2
InChIInChI=1S/C20H25ClFNO4/c1-10-15(19(24)25)9-16(21)18-17(10)26-20(2,27-18)11-3-5-13(6-4-11)23-14-7-12(22)8-14/h9,11-14,23H,3-8H2,1-2H3,(H,24,25)
InChIKeyGKGBATYAKZGYGC-UHFFFAOYSA-N
XLogP4.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 156852236) is 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(NC3CC(F)C3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is GKGBATYAKZGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO4/c1-10-15(19(24)25)9-16(21)18-17(10)26-20(2,27-18)11-3-5-13(6-4-11)23-14-7-12(22)8-14/h9,11-14,23H,3-8H2,1-2H3,(H,24,25).
What are the key properties of 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 397.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 156852236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).