(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one

C26H24F3NO3 — CID 10671451

IUPAC(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F3NO3/c1-32-21-14-10-19(11-15-21)24-23(9-5-8-18-6-3-2-4-7-18)25(31)30(24)20-12-16-22(17-13-20)33-26(27,28)29/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3/t23-,24-/m1/s1
InChIKeyWGOJUULCLJWRGV-DNQXCXABSA-N
MW455.48 g/mol
LogP6.32
Rot. Bonds8

About (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one

(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one (PubChem CID 10671451) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
PubChem CID10671451
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H24F3NO3/c1-32-21-14-10-19(11-15-21)24-23(9-5-8-18-6-3-2-4-7-18)25(31)30(24)20-12-16-22(17-13-20)33-26(27,28)29/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3/t23-,24-/m1/s1
InChIKeyWGOJUULCLJWRGV-DNQXCXABSA-N
XLogP6.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one (CID 10671451) is (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one is COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
The InChIKey is WGOJUULCLJWRGV-DNQXCXABSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-32-21-14-10-19(11-15-21)24-23(9-5-8-18-6-3-2-4-7-18)25(31)30(24)20-12-16-22(17-13-20)33-26(27,28)29/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3/t23-,24-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one has a molecular weight of 455.48 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one is sourced from PubChem (CID 10671451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).