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

C22H24F2N4O2 — CID 134457309

IUPAC(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCC(F)(F)CC1
InChIInChI=1S/C22H24F2N4O2/c1-12-20(13(2)30-27-12)14-3-5-18-17(11-14)26-21(16-4-6-19(29)25-16)28(18)15-7-9-22(23,24)10-8-15/h3,5,11,15-16H,4,6-10H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyKFPSCVJBAGJBPF-INIZCTEOSA-N
MW414.46 g/mol
LogP5.01
Rot. Bonds3

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

(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457309) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457309
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCC(F)(F)CC1
InChIInChI=1S/C22H24F2N4O2/c1-12-20(13(2)30-27-12)14-3-5-18-17(11-14)26-21(16-4-6-19(29)25-16)28(18)15-7-9-22(23,24)10-8-15/h3,5,11,15-16H,4,6-10H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyKFPSCVJBAGJBPF-INIZCTEOSA-N
XLogP5.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457309) is (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCC(F)(F)CC1.
What is the InChIKey of (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is KFPSCVJBAGJBPF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-12-20(13(2)30-27-12)14-3-5-18-17(11-14)26-21(16-4-6-19(29)25-16)28(18)15-7-9-22(23,24)10-8-15/h3,5,11,15-16H,4,6-10H2,1-2H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 414.46 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).