(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

C18H14F5NO3 — CID 2311624

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCOc1ccc([C@@H]2N(c3cccc(C(F)(F)F)c3)C(=O)C2(F)F)cc1OC
InChIInChI=1S/C18H14F5NO3/c1-26-13-7-6-10(8-14(13)27-2)15-17(19,20)16(25)24(15)12-5-3-4-11(9-12)18(21,22)23/h3-9,15H,1-2H3/t15-/m0/s1
InChIKeyBQCBEBAZPAWGBX-HNNXBMFYSA-N
MW387.30 g/mol
LogP4.45
Rot. Bonds4

About (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 2311624) has the molecular formula C18H14F5NO3 and a molecular weight of 387.30 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID2311624
Molecular FormulaC18H14F5NO3
Molecular Weight387.30 g/mol
Exact Mass387.09
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCOc1ccc([C@@H]2N(c3cccc(C(F)(F)F)c3)C(=O)C2(F)F)cc1OC
InChIInChI=1S/C18H14F5NO3/c1-26-13-7-6-10(8-14(13)27-2)15-17(19,20)16(25)24(15)12-5-3-4-11(9-12)18(21,22)23/h3-9,15H,1-2H3/t15-/m0/s1
InChIKeyBQCBEBAZPAWGBX-HNNXBMFYSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3,3-difluoro-4-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 2314764
(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41032816
(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one
CID 2484091
2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 5087775
4-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 6496396
(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 92670266
5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 3838001
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 58045339
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6996630
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5291868
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2224339
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680678

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one (CID 2311624) is (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one is COc1ccc([C@@H]2N(c3cccc(C(F)(F)F)c3)C(=O)C2(F)F)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is BQCBEBAZPAWGBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14F5NO3/c1-26-13-7-6-10(8-14(13)27-2)15-17(19,20)16(25)24(15)12-5-3-4-11(9-12)18(21,22)23/h3-9,15H,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 387.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 2311624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).