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

C21H26ClF2NO4 — CID 156852138

IUPAC7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(CNC3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C21H26ClF2NO4/c1-11-15(19(26)27)7-16(22)18-17(11)28-20(2,29-18)13-5-3-12(4-6-13)10-25-14-8-21(23,24)9-14/h7,12-14,25H,3-6,8-10H2,1-2H3,(H,26,27)
InChIKeyRRTAARNTFFRBOU-UHFFFAOYSA-N
MW429.89 g/mol
LogP5.03
Rot. Bonds5

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

7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 156852138) 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)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID156852138
Molecular FormulaC21H26ClF2NO4
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(CNC3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C21H26ClF2NO4/c1-11-15(19(26)27)7-16(22)18-17(11)28-20(2,29-18)13-5-3-12(4-6-13)10-25-14-8-21(23,24)9-14/h7,12-14,25H,3-6,8-10H2,1-2H3,(H,26,27)
InChIKeyRRTAARNTFFRBOU-UHFFFAOYSA-N
XLogP5.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.89
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 156852138) is 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(CNC3CC(F)(F)C3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is RRTAARNTFFRBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2NO4/c1-11-15(19(26)27)7-16(22)18-17(11)28-20(2,29-18)13-5-3-12(4-6-13)10-25-14-8-21(23,24)9-14/h7,12-14,25H,3-6,8-10H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 429.89 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 156852138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).