(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one

C23H17F4NO — CID 102127552

IUPAC(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccccc2)[C@@]1(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F4NO/c24-22(18-11-13-19(14-12-18)23(25,26)27)20(17-9-5-2-6-10-17)28(21(22)29)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-,22+/m1/s1
InChIKeyJNFMNDJKWBDQQV-IRLDBZIGSA-N
MW399.39 g/mol
LogP5.65
Rot. Bonds4

About (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one

(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 102127552) has the molecular formula C23H17F4NO and a molecular weight of 399.39 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID102127552
Molecular FormulaC23H17F4NO
Molecular Weight399.39 g/mol
Exact Mass399.12
IUPAC Name(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccccc2)[C@@]1(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F4NO/c24-22(18-11-13-19(14-12-18)23(25,26)27)20(17-9-5-2-6-10-17)28(21(22)29)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-,22+/m1/s1
InChIKeyJNFMNDJKWBDQQV-IRLDBZIGSA-N
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 9821780
1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluoromethyl-phenyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573217
N-cyclohexyl-N-methyl-4-phenylbenzamide
CID 1226772
4-(2-fluorophenyl)-N,N-di(propan-2-yl)benzamide
CID 2741225
[1,1'-Biphenyl]-4-acetamide, N-[(3-fluorophenyl)methyl]-
CID 11702481
3,3-Diphenyl-1-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 11756714
N-benzhydryl-2-fluoro-N-methylbenzamide
CID 4853380
N-(1-Benzyl-piperidin-4-yl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10762065
2-(biphenyl-4-yl)-N-(1-phenylethyl)acetamide
CID 11841861
(3R,3aR,7aR)-2-benzyl-7a-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060513
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746288
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746426

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one (CID 102127552) is (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one is O=C1N(Cc2ccccc2)[C@H](c2ccccc2)[C@@]1(F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is JNFMNDJKWBDQQV-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H17F4NO/c24-22(18-11-13-19(14-12-18)23(25,26)27)20(17-9-5-2-6-10-17)28(21(22)29)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-,22+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one?
(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 399.39 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 102127552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).