(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one

C19H17ClF3NO3S — CID 122385713

IUPAC(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one
SMILESCC(C)N1C(=O)[C@@](c2ccccc2)(S(=O)(=O)C(F)(F)F)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO3S/c1-12(2)24-16(13-8-10-15(20)11-9-13)18(17(24)25,14-6-4-3-5-7-14)28(26,27)19(21,22)23/h3-12,16H,1-2H3/t16-,18+/m1/s1
InChIKeyQQVLWBVWBIHAAZ-AEFFLSMTSA-N
MW431.86 g/mol
LogP4.46
Rot. Bonds4

About (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one

(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one (PubChem CID 122385713) has the molecular formula C19H17ClF3NO3S and a molecular weight of 431.86 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one
PubChem CID122385713
Molecular FormulaC19H17ClF3NO3S
Molecular Weight431.86 g/mol
Exact Mass431.06
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one
SMILESCC(C)N1C(=O)[C@@](c2ccccc2)(S(=O)(=O)C(F)(F)F)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO3S/c1-12(2)24-16(13-8-10-15(20)11-9-13)18(17(24)25,14-6-4-3-5-7-14)28(26,27)19(21,22)23/h3-12,16H,1-2H3/t16-,18+/m1/s1
InChIKeyQQVLWBVWBIHAAZ-AEFFLSMTSA-N
XLogP4.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(3R,4S)-3-(4-chlorophenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]ethanol
CID 101407268
(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 102413091
(1S,5S,6S)-5-(4-chlorophenyl)-1-methyl-6-phenyl-4-(2-phenylpropan-2-yl)-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
CID 101417109
(S)-[(3R,4S)-3-(4-chlorophenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]-phenylmethanol
CID 101407270
3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
CID 154466012
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 58006971
tert-butyl-[(2S,3R)-3-(4-chlorophenyl)-1,2-diphenylaziridin-2-yl]-dimethylsilane
CID 101359961
1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone
CID 102169468
(2R,3S)-5,6,8,9-tetrachloro-3-(4-chlorophenyl)-2-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
CID 100966287
(3R,4S)-3-phenylsulfanyl-1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102184197
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one (CID 122385713) is (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one is CC(C)N1C(=O)[C@@](c2ccccc2)(S(=O)(=O)C(F)(F)F)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one?
The InChIKey is QQVLWBVWBIHAAZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H17ClF3NO3S/c1-12(2)24-16(13-8-10-15(20)11-9-13)18(17(24)25,14-6-4-3-5-7-14)28(26,27)19(21,22)23/h3-12,16H,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one?
(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one has a molecular weight of 431.86 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one is sourced from PubChem (CID 122385713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).