(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one

C30H28F3NO2 — CID 164667926

IUPAC(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@](C/C=C/c2ccc(C(F)(F)F)cc2)(C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H28F3NO2/c1-28(2,3)34-25(22-12-6-4-7-13-22)29(27(34)36,26(35)23-14-8-5-9-15-23)20-10-11-21-16-18-24(19-17-21)30(31,32)33/h4-19,25H,20H2,1-3H3/b11-10+/t25-,29-/m0/s1
InChIKeyZNIGARIVAYNDHA-BGMUZVAVSA-N
MW491.55 g/mol
LogP7.36
Rot. Bonds6

About (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one

(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one (PubChem CID 164667926) has the molecular formula C30H28F3NO2 and a molecular weight of 491.55 g/mol. Its IUPAC name is (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
PubChem CID164667926
Molecular FormulaC30H28F3NO2
Molecular Weight491.55 g/mol
Exact Mass491.21
IUPAC Name(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@](C/C=C/c2ccc(C(F)(F)F)cc2)(C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H28F3NO2/c1-28(2,3)34-25(22-12-6-4-7-13-22)29(27(34)36,26(35)23-14-8-5-9-15-23)20-10-11-21-16-18-24(19-17-21)30(31,32)33/h4-19,25H,20H2,1-3H3/b11-10+/t25-,29-/m0/s1
InChIKeyZNIGARIVAYNDHA-BGMUZVAVSA-N
XLogP7.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one (CID 164667926) is (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one is CC(C)(C)N1C(=O)[C@](C/C=C/c2ccc(C(F)(F)F)cc2)(C(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
The InChIKey is ZNIGARIVAYNDHA-BGMUZVAVSA-N. The full InChI is InChI=1S/C30H28F3NO2/c1-28(2,3)34-25(22-12-6-4-7-13-22)29(27(34)36,26(35)23-14-8-5-9-15-23)20-10-11-21-16-18-24(19-17-21)30(31,32)33/h4-19,25H,20H2,1-3H3/b11-10+/t25-,29-/m0/s1.
What are the key properties of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one has a molecular weight of 491.55 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one is sourced from PubChem (CID 164667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).