(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

C27H26F3N5O4S — CID 134457200

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H26F3N5O4S/c1-14-25(15(2)39-32-14)16-4-5-22-21(10-16)31-27(35(22)17-8-9-33(13-17)40(3,37)38)23-6-7-24(36)34(23)18-11-19(28)26(30)20(29)12-18/h4-5,10-12,17,23H,6-9,13H2,1-3H3/t17-,23+/m1/s1
InChIKeyXUXNRIMMAGAVHN-HXOBKFHXSA-N
MW573.60 g/mol
LogP4.80
Rot. Bonds5

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (PubChem CID 134457200) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
PubChem CID134457200
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H26F3N5O4S/c1-14-25(15(2)39-32-14)16-4-5-22-21(10-16)31-27(35(22)17-8-9-33(13-17)40(3,37)38)23-6-7-24(36)34(23)18-11-19(28)26(30)20(29)12-18/h4-5,10-12,17,23H,6-9,13H2,1-3H3/t17-,23+/m1/s1
InChIKeyXUXNRIMMAGAVHN-HXOBKFHXSA-N
XLogP4.80
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
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(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 172053308
4-[3-[(3-Fluorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667404
3,5-Dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole
CID 90667411
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 90667417
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CID 137642411
2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]-1-morpholin-4-ylethanone
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1-(2-Cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-yl)-5-methylpyrrolidin-2-one
CID 86281740
1-(2-Cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-yl)-5-ethylpyrrolidin-2-one
CID 86281872
US10343992, Example 158
CID 122590884

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (CID 134457200) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is XUXNRIMMAGAVHN-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c1-14-25(15(2)39-32-14)16-4-5-22-21(10-16)31-27(35(22)17-8-9-33(13-17)40(3,37)38)23-6-7-24(36)34(23)18-11-19(28)26(30)20(29)12-18/h4-5,10-12,17,23H,6-9,13H2,1-3H3/t17-,23+/m1/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 573.60 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).