(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate

C32H40F4N2O4 — CID 122415102

IUPAC(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)c(F)c2F)CC(C)(C)N1
InChIInChI=1S/C32H40F4N2O4/c1-29(2)14-13-17(15-30(3,4)37-29)41-27(39)20-11-9-18(23(33)25(20)35)19-10-12-21(26(36)24(19)34)28(40)42-22-16-31(5,6)38-32(22,7)8/h9-12,17,22,37-38H,13-16H2,1-8H3
InChIKeyBTEHXSFGTQPKRS-UHFFFAOYSA-N
MW592.67 g/mol
LogP6.84
Rot. Bonds5

About (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate

(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate (PubChem CID 122415102) has the molecular formula C32H40F4N2O4 and a molecular weight of 592.67 g/mol. Its IUPAC name is (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Name(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
PubChem CID122415102
Molecular FormulaC32H40F4N2O4
Molecular Weight592.67 g/mol
Exact Mass592.29
IUPAC Name(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)c(F)c2F)CC(C)(C)N1
InChIInChI=1S/C32H40F4N2O4/c1-29(2)14-13-17(15-30(3,4)37-29)41-27(39)20-11-9-18(23(33)25(20)35)19-10-12-21(26(36)24(19)34)28(40)42-22-16-31(5,6)38-32(22,7)8/h9-12,17,22,37-38H,13-16H2,1-8H3
InChIKeyBTEHXSFGTQPKRS-UHFFFAOYSA-N
XLogP6.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate (CID 122415102) is (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate.
What is the SMILES notation for (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The canonical SMILES for (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate is CC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)c(F)c2F)CC(C)(C)N1.
What is the InChIKey of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The InChIKey is BTEHXSFGTQPKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N2O4/c1-29(2)14-13-17(15-30(3,4)37-29)41-27(39)20-11-9-18(23(33)25(20)35)19-10-12-21(26(36)24(19)34)28(40)42-22-16-31(5,6)38-32(22,7)8/h9-12,17,22,37-38H,13-16H2,1-8H3.
What are the key properties of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate has a molecular weight of 592.67 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate is sourced from PubChem (CID 122415102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).