[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone

C21H22ClFN2O2 — CID 134807562

IUPAC[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1)N1CC(O)C1
InChIInChI=1S/C21H22ClFN2O2/c22-19-4-2-1-3-15(19)10-24-11-16(21(27)25-12-18(26)13-25)9-20(24)14-5-7-17(23)8-6-14/h1-8,16,18,20,26H,9-13H2/t16-,20-/m1/s1
InChIKeyPMLKYWGGTXADHX-OXQOHEQNSA-N
MW388.87 g/mol
LogP3.25
Rot. Bonds4

About [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone

[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 134807562) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID134807562
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1)N1CC(O)C1
InChIInChI=1S/C21H22ClFN2O2/c22-19-4-2-1-3-15(19)10-24-11-16(21(27)25-12-18(26)13-25)9-20(24)14-5-7-17(23)8-6-14/h1-8,16,18,20,26H,9-13H2/t16-,20-/m1/s1
InChIKeyPMLKYWGGTXADHX-OXQOHEQNSA-N
XLogP3.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 134805759
1-Benzyl-4-[(2-chloro-6-fluorophenyl)acetyl]-1,4-diazepan-6-ol
CID 72903832
[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 134807826
4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 59582111
(3R)-3-[(2-chloro-4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741178
(3S)-3-[(2-chloro-4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741188
(3S)-3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741194
2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
CID 67811415
1-[2-(2-Chlorophenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 87028059
(3S*,4S*)-1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidin-1-ylpyrrolidin-3-ol
CID 91771708
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 97280051
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 97280052

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 134807562) is [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone is O=C([C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1)N1CC(O)C1.
What is the InChIKey of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is PMLKYWGGTXADHX-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c22-19-4-2-1-3-15(19)10-24-11-16(21(27)25-12-18(26)13-25)9-20(24)14-5-7-17(23)8-6-14/h1-8,16,18,20,26H,9-13H2/t16-,20-/m1/s1.
What are the key properties of [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone?
[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 388.87 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 134807562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).