2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide

C23H27F3N4O2 — CID 129230138

IUPAC2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide
SMILESCCN(CC)CC(=O)NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1
InChIInChI=1S/C23H27F3N4O2/c1-4-29(5-2)13-20(31)27-15-11-30(12-15)23(32)16-7-8-17(24)21(26)22(16)28-19-9-6-14(3)10-18(19)25/h6-10,15,28H,4-5,11-13H2,1-3H3,(H,27,31)
InChIKeyQJPUBAKKQSLGGN-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.44
Rot. Bonds8

About 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide

2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide (PubChem CID 129230138) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide
PubChem CID129230138
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide
SMILESCCN(CC)CC(=O)NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1
InChIInChI=1S/C23H27F3N4O2/c1-4-29(5-2)13-20(31)27-15-11-30(12-15)23(32)16-7-8-17(24)21(26)22(16)28-19-9-6-14(3)10-18(19)25/h6-10,15,28H,4-5,11-13H2,1-3H3,(H,27,31)
InChIKeyQJPUBAKKQSLGGN-UHFFFAOYSA-N
XLogP3.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]formamide;2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 143702146
2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine
CID 143442212
N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide
CID 123515474
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide
CID 118072595
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide (CID 129230138) is 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide is CCN(CC)CC(=O)NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1.
What is the InChIKey of 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide?
The InChIKey is QJPUBAKKQSLGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-4-29(5-2)13-20(31)27-15-11-30(12-15)23(32)16-7-8-17(24)21(26)22(16)28-19-9-6-14(3)10-18(19)25/h6-10,15,28H,4-5,11-13H2,1-3H3,(H,27,31).
What are the key properties of 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide?
2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide has a molecular weight of 448.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 129230138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).