(4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H27N3O2 — CID 40639949

IUPAC(4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccc(N2C[C@@H](c3nc4ccccc4n3[C@H](C)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C27H27N3O2/c1-3-32-23-15-13-22(14-16-23)29-18-21(17-26(29)31)27-28-24-11-7-8-12-25(24)30(27)19(2)20-9-5-4-6-10-20/h4-16,19,21H,3,17-18H2,1-2H3/t19-,21+/m1/s1
InChIKeyAVWMXUJDFQVROP-CTNGQTDRSA-N
MW425.53 g/mol
LogP5.56
Rot. Bonds6

About (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40639949) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40639949
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccc(N2C[C@@H](c3nc4ccccc4n3[C@H](C)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C27H27N3O2/c1-3-32-23-15-13-22(14-16-23)29-18-21(17-26(29)31)27-28-24-11-7-8-12-25(24)30(27)19(2)20-9-5-4-6-10-20/h4-16,19,21H,3,17-18H2,1-2H3/t19-,21+/m1/s1
InChIKeyAVWMXUJDFQVROP-CTNGQTDRSA-N
XLogP5.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(4-fluorophenyl)-4-[1-[(1S)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40698966
(4R)-1-(4-ethoxyphenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7574568
(4R)-1-(4-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40639936
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
1-(2-chlorophenyl)-4-[1-(1-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889252
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005238
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 4630375
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4S)-1-(4-ethoxyphenyl)-4-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717220
1-(2,4-dimethylphenyl)-4-[1-(1-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18811111
1-(4-methylphenyl)-4-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3741589

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40639949) is (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one is CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3[C@H](C)c3ccccc3)CC2=O)cc1.
What is the InChIKey of (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is AVWMXUJDFQVROP-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-3-32-23-15-13-22(14-16-23)29-18-21(17-26(29)31)27-28-24-11-7-8-12-25(24)30(27)19(2)20-9-5-4-6-10-20/h4-16,19,21H,3,17-18H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 425.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-ethoxyphenyl)-4-[1-[(1R)-1-phenylethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40639949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).