3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one

C23H22ClN3O3 — CID 158914881

IUPAC3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C23H22ClN3O3/c24-18-7-4-15(5-8-18)6-9-21(29)20-13-19(28)14-27(20)23(30)17-3-1-2-16(12-17)22-25-10-11-26-22/h1-5,7-8,10-12,19-20,28H,6,9,13-14H2,(H,25,26)/t19-,20+/m1/s1
InChIKeyJHCMIECGVHGABL-UXHICEINSA-N
MW423.90 g/mol
LogP3.51
Rot. Bonds6

About 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one

3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 158914881) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
PubChem CID158914881
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C23H22ClN3O3/c24-18-7-4-15(5-8-18)6-9-21(29)20-13-19(28)14-27(20)23(30)17-3-1-2-16(12-17)22-25-10-11-26-22/h1-5,7-8,10-12,19-20,28H,6,9,13-14H2,(H,25,26)/t19-,20+/m1/s1
InChIKeyJHCMIECGVHGABL-UXHICEINSA-N
XLogP3.51
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 160753900
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CID 159636661
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
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4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
CID 147474766
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 72734417
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123372926
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CID 160977747
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 71608949
[3-(1H-imidazol-2-yl)phenyl]-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 95555128
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(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one (CID 158914881) is 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one?
The InChIKey is JHCMIECGVHGABL-UXHICEINSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-18-7-4-15(5-8-18)6-9-21(29)20-13-19(28)14-27(20)23(30)17-3-1-2-16(12-17)22-25-10-11-26-22/h1-5,7-8,10-12,19-20,28H,6,9,13-14H2,(H,25,26)/t19-,20+/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 423.90 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 158914881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).