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

C21H26ClF2NO4 — CID 156852203

IUPAC7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N(C)C3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C21H26ClF2NO4/c1-11-15(19(26)27)8-16(22)18-17(11)28-20(2,29-18)12-4-6-13(7-5-12)25(3)14-9-21(23,24)10-14/h8,12-14H,4-7,9-10H2,1-3H3,(H,26,27)
InChIKeyIJSCAJYSOQSHNM-UHFFFAOYSA-N
MW429.89 g/mol
LogP5.12
Rot. Bonds4

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

7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 156852203) has the molecular formula C21H26ClF2NO4 and a molecular weight of 429.89 g/mol. Its IUPAC name is 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID156852203
Molecular FormulaC21H26ClF2NO4
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N(C)C3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C21H26ClF2NO4/c1-11-15(19(26)27)8-16(22)18-17(11)28-20(2,29-18)12-4-6-13(7-5-12)25(3)14-9-21(23,24)10-14/h8,12-14H,4-7,9-10H2,1-3H3,(H,26,27)
InChIKeyIJSCAJYSOQSHNM-UHFFFAOYSA-N
XLogP5.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 156852203) is 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N(C)C3CC(F)(F)C3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is IJSCAJYSOQSHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2NO4/c1-11-15(19(26)27)8-16(22)18-17(11)28-20(2,29-18)12-4-6-13(7-5-12)25(3)14-9-21(23,24)10-14/h8,12-14H,4-7,9-10H2,1-3H3,(H,26,27).
What are the key properties of 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 429.89 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[(3,3-difluorocyclobutyl)-methylamino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 156852203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).