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

C22H18ClFN4O2 — CID 134457475

IUPAC(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cc(F)cc(Cl)c3)[nH]c2c1
InChIInChI=1S/C22H18ClFN4O2/c1-11-21(12(2)30-27-11)13-3-4-17-18(7-13)26-22(25-17)19-5-6-20(29)28(19)16-9-14(23)8-15(24)10-16/h3-4,7-10,19H,5-6H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyVDPKEVDCBORJNY-IBGZPJMESA-N
MW424.86 g/mol
LogP5.50
Rot. Bonds3

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

(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457475) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457475
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cc(F)cc(Cl)c3)[nH]c2c1
InChIInChI=1S/C22H18ClFN4O2/c1-11-21(12(2)30-27-11)13-3-4-17-18(7-13)26-22(25-17)19-5-6-20(29)28(19)16-9-14(23)8-15(24)10-16/h3-4,7-10,19H,5-6H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyVDPKEVDCBORJNY-IBGZPJMESA-N
XLogP5.50
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one (CID 134457475) is (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cc(F)cc(Cl)c3)[nH]c2c1.
What is the InChIKey of (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is VDPKEVDCBORJNY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-11-21(12(2)30-27-11)13-3-4-17-18(7-13)26-22(25-17)19-5-6-20(29)28(19)16-9-14(23)8-15(24)10-16/h3-4,7-10,19H,5-6H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 424.86 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).