(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one

C22H17ClFNO — CID 122232906

IUPAC(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccccc2)[C@@]1(F)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClFNO/c23-19-13-11-18(12-14-19)22(24)20(17-9-5-2-6-10-17)25(21(22)26)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-,22+/m1/s1
InChIKeyQJAWCGYANNDKQS-IRLDBZIGSA-N
MW365.84 g/mol
LogP5.29
Rot. Bonds4

About (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one

(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one (PubChem CID 122232906) has the molecular formula C22H17ClFNO and a molecular weight of 365.84 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one
PubChem CID122232906
Molecular FormulaC22H17ClFNO
Molecular Weight365.84 g/mol
Exact Mass365.10
IUPAC Name(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](c2ccccc2)[C@@]1(F)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClFNO/c23-19-13-11-18(12-14-19)22(24)20(17-9-5-2-6-10-17)25(21(22)26)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-,22+/m1/s1
InChIKeyQJAWCGYANNDKQS-IRLDBZIGSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.84
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-chloro-N-cyclohexylbenzamide
CID 24752728
Bibx-79
CID 501396
1-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-3,3-diphenyl-propan-1-one
CID 10368509
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-2-phenylpyrrolidine
CID 11595023
3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573206
2-(4-Chloro-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392105
1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 46233252
1-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 46233253
4-[2-(4-Chlorophenyl)ethyl]-1-cyclohexyl-3-(4-fluorophenyl)piperazine-2,5-dione
CID 5052501
N-Benzyl-2-[(3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-yl]-N-methyl-acetamide
CID 9976459
(R)-3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 44395278
2-[(4-Chlorophenyl)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 903147

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one (CID 122232906) is (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one is O=C1N(Cc2ccccc2)[C@H](c2ccccc2)[C@@]1(F)c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one?
The InChIKey is QJAWCGYANNDKQS-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H17ClFNO/c23-19-13-11-18(12-14-19)22(24)20(17-9-5-2-6-10-17)25(21(22)26)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-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one?
(3S,4R)-1-benzyl-3-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one has a molecular weight of 365.84 g/mol, XLogP of 5.29, 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-(4-chlorophenyl)-3-fluoro-4-phenylazetidin-2-one is sourced from PubChem (CID 122232906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).