(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate

C23H18ClF8NO4 — CID 146192998

IUPAC(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
SMILESCc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C23H18ClF8NO4/c1-9-11(21(34)35-20-16(28)14(26)13(25)15(27)17(20)29)7-12(24)19-18(9)36-22(2,37-19)10-3-5-33(6-4-10)8-23(30,31)32/h7,10H,3-6,8H2,1-2H3
InChIKeyXKJSLXDOHIFZPO-UHFFFAOYSA-N
MW559.84 g/mol
LogP6.32
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 146192998) has the molecular formula C23H18ClF8NO4 and a molecular weight of 559.84 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
PubChem CID146192998
Molecular FormulaC23H18ClF8NO4
Molecular Weight559.84 g/mol
Exact Mass559.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
SMILESCc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C23H18ClF8NO4/c1-9-11(21(34)35-20-16(28)14(26)13(25)15(27)17(20)29)7-12(24)19-18(9)36-22(2,37-19)10-3-5-33(6-4-10)8-23(30,31)32/h7,10H,3-6,8H2,1-2H3
InChIKeyXKJSLXDOHIFZPO-UHFFFAOYSA-N
XLogP6.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate 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 (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate (CID 146192998) is (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate is Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is XKJSLXDOHIFZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF8NO4/c1-9-11(21(34)35-20-16(28)14(26)13(25)15(27)17(20)29)7-12(24)19-18(9)36-22(2,37-19)10-3-5-33(6-4-10)8-23(30,31)32/h7,10H,3-6,8H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 559.84 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146192998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).