1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one

C21H20ClN3O3 — CID 159636661

IUPAC1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc2[nH]cnc12
InChIInChI=1S/C21H20ClN3O3/c22-14-7-4-13(5-8-14)6-9-19(27)18-10-15(26)11-25(18)21(28)16-2-1-3-17-20(16)24-12-23-17/h1-5,7-8,12,15,18,26H,6,9-11H2,(H,23,24)/t15-,18+/m1/s1
InChIKeyMPVHMQUZTUBIKE-QAPCUYQASA-N
MW397.86 g/mol
LogP2.99
Rot. Bonds5

About 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one

1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 159636661) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID159636661
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc2[nH]cnc12
InChIInChI=1S/C21H20ClN3O3/c22-14-7-4-13(5-8-14)6-9-19(27)18-10-15(26)11-25(18)21(28)16-2-1-3-17-20(16)24-12-23-17/h1-5,7-8,12,15,18,26H,6,9-11H2,(H,23,24)/t15-,18+/m1/s1
InChIKeyMPVHMQUZTUBIKE-QAPCUYQASA-N
XLogP2.99
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
CID 158914881
1H-benzimidazol-4-yl-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352067
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 160753900
4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
CID 147474766
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 159076231
1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one
CID 157465214
[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
CID 158909535
(2S,4R)-4-hydroxy-1-(1H-indole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 63857115
4-hydroxy-1-(quinoline-8-carbonyl)pyrrolidine-2-carboxylic acid
CID 43356945
[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone
CID 25109129
(2R,4R)-1-[2-(4-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 141098596

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one (CID 159636661) is 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one is O=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc2[nH]cnc12.
What is the InChIKey of 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is MPVHMQUZTUBIKE-QAPCUYQASA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-14-7-4-13(5-8-14)6-9-19(27)18-10-15(26)11-25(18)21(28)16-2-1-3-17-20(16)24-12-23-17/h1-5,7-8,12,15,18,26H,6,9-11H2,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one?
1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 397.86 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 159636661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).