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

C23H19F3N4O2 — CID 134457465

IUPAC(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C23H19F3N4O2/c1-12-21(13(2)32-29-12)14-3-8-17-18(11-14)28-22(27-17)19-9-10-20(31)30(19)16-6-4-15(5-7-16)23(24,25)26/h3-8,11,19H,9-10H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyIGWXXJLLDULUTI-IBGZPJMESA-N
MW440.43 g/mol
LogP5.72
Rot. Bonds3

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

(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 134457465) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID134457465
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C23H19F3N4O2/c1-12-21(13(2)32-29-12)14-3-8-17-18(11-14)28-22(27-17)19-9-10-20(31)30(19)16-6-4-15(5-7-16)23(24,25)26/h3-8,11,19H,9-10H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyIGWXXJLLDULUTI-IBGZPJMESA-N
XLogP5.72
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 134457465) is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is IGWXXJLLDULUTI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-12-21(13(2)32-29-12)14-3-8-17-18(11-14)28-22(27-17)19-9-10-20(31)30(19)16-6-4-15(5-7-16)23(24,25)26/h3-8,11,19H,9-10H2,1-2H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 440.43 g/mol, XLogP of 5.72, 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-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 134457465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).