(2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate

C32H48F2N2O4 — CID 118874394

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3CCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)c(F)c2F)CC(C)(C)N1
InChIInChI=1S/C32H48F2N2O4/c1-29(2)15-21(16-30(3,4)35-29)39-27(37)20-11-9-19(10-12-20)23-13-14-24(26(34)25(23)33)28(38)40-22-17-31(5,6)36-32(7,8)18-22/h13-14,19-22,35-36H,9-12,15-18H2,1-8H3
InChIKeyMGQKTLHIFMDBJB-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.56
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate (PubChem CID 118874394) has the molecular formula C32H48F2N2O4 and a molecular weight of 562.74 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate
PubChem CID118874394
Molecular FormulaC32H48F2N2O4
Molecular Weight562.74 g/mol
Exact Mass562.36
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3CCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)c(F)c2F)CC(C)(C)N1
InChIInChI=1S/C32H48F2N2O4/c1-29(2)15-21(16-30(3,4)35-29)39-27(37)20-11-9-19(10-12-20)23-13-14-24(26(34)25(23)33)28(38)40-22-17-31(5,6)36-32(7,8)18-22/h13-14,19-22,35-36H,9-12,15-18H2,1-8H3
InChIKeyMGQKTLHIFMDBJB-UHFFFAOYSA-N
XLogP6.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate (CID 118874394) is (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate is CC1(C)CC(OC(=O)c2ccc(C3CCC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)c(F)c2F)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate?
The InChIKey is MGQKTLHIFMDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2N2O4/c1-29(2)15-21(16-30(3,4)35-29)39-27(37)20-11-9-19(10-12-20)23-13-14-24(26(34)25(23)33)28(38)40-22-17-31(5,6)36-32(7,8)18-22/h13-14,19-22,35-36H,9-12,15-18H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate has a molecular weight of 562.74 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate is sourced from PubChem (CID 118874394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).