(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

C19H18F3NOS — CID 102184197

IUPAC(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCC(C)N1C(=O)[C@H](Sc2ccccc2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NOS/c1-12(2)23-16(13-8-10-14(11-9-13)19(20,21)22)17(18(23)24)25-15-6-4-3-5-7-15/h3-12,16-17H,1-2H3/t16-,17+/m0/s1
InChIKeySUGSGQLWGGIISL-DLBZAZTESA-N
MW365.42 g/mol
LogP5.16
Rot. Bonds4

About (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 102184197) has the molecular formula C19H18F3NOS and a molecular weight of 365.42 g/mol. Its IUPAC name is (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID102184197
Molecular FormulaC19H18F3NOS
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCC(C)N1C(=O)[C@H](Sc2ccccc2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NOS/c1-12(2)23-16(13-8-10-14(11-9-13)19(20,21)22)17(18(23)24)25-15-6-4-3-5-7-15/h3-12,16-17H,1-2H3/t16-,17+/m0/s1
InChIKeySUGSGQLWGGIISL-DLBZAZTESA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (CID 102184197) is (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is CC(C)N1C(=O)[C@H](Sc2ccccc2)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is SUGSGQLWGGIISL-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18F3NOS/c1-12(2)23-16(13-8-10-14(11-9-13)19(20,21)22)17(18(23)24)25-15-6-4-3-5-7-15/h3-12,16-17H,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 365.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 102184197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).