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

C28H28ClFN4O3 — CID 134457333

IUPAC(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCO[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(Cl)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C28H28ClFN4O3/c1-15-27(16(2)37-32-15)17-4-9-24-23(12-17)31-28(34(24)18-5-7-20(13-18)36-3)25-10-11-26(35)33(25)19-6-8-21(29)22(30)14-19/h4,6,8-9,12,14,18,20,25H,5,7,10-11,13H2,1-3H3/t18-,20-,25+/m1/s1
InChIKeyLQUBNNLSCDDGPL-BSWQBHCVSA-N
MW523.01 g/mol
LogP6.71
Rot. Bonds5

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

(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457333) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457333
Molecular FormulaC28H28ClFN4O3
Molecular Weight523.01 g/mol
Exact Mass522.18
IUPAC Name(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCO[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(Cl)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C28H28ClFN4O3/c1-15-27(16(2)37-32-15)17-4-9-24-23(12-17)31-28(34(24)18-5-7-20(13-18)36-3)25-10-11-26(35)33(25)19-6-8-21(29)22(30)14-19/h4,6,8-9,12,14,18,20,25H,5,7,10-11,13H2,1-3H3/t18-,20-,25+/m1/s1
InChIKeyLQUBNNLSCDDGPL-BSWQBHCVSA-N
XLogP6.71
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 134457333) is (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one is CO[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(Cl)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1.
What is the InChIKey of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is LQUBNNLSCDDGPL-BSWQBHCVSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-15-27(16(2)37-32-15)17-4-9-24-23(12-17)31-28(34(24)18-5-7-20(13-18)36-3)25-10-11-26(35)33(25)19-6-8-21(29)22(30)14-19/h4,6,8-9,12,14,18,20,25H,5,7,10-11,13H2,1-3H3/t18-,20-,25+/m1/s1.
What are the key properties of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 523.01 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).