(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

C22H17F3N4O2 — CID 134457393

IUPAC(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cc(F)c(F)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H17F3N4O2/c1-10-20(11(2)31-28-10)12-3-4-16-17(7-12)27-22(26-16)18-5-6-19(30)29(18)13-8-14(23)21(25)15(24)9-13/h3-4,7-9,18H,5-6H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyDODUHHWVAKDZLT-SFHVURJKSA-N
MW426.40 g/mol
LogP5.12
Rot. Bonds3

About (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (PubChem CID 134457393) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
PubChem CID134457393
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cc(F)c(F)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H17F3N4O2/c1-10-20(11(2)31-28-10)12-3-4-16-17(7-12)27-22(26-16)18-5-6-19(30)29(18)13-8-14(23)21(25)15(24)9-13/h3-4,7-9,18H,5-6H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyDODUHHWVAKDZLT-SFHVURJKSA-N
XLogP5.12
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (CID 134457393) is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cc(F)c(F)c(F)c3)[nH]c2c1.
What is the InChIKey of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is DODUHHWVAKDZLT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-10-20(11(2)31-28-10)12-3-4-16-17(7-12)27-22(26-16)18-5-6-19(30)29(18)13-8-14(23)21(25)15(24)9-13/h3-4,7-9,18H,5-6H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 426.40 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).