[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate

C30H30F2N4O4 — CID 154948436

IUPAC[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(n2c(C3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C30H30F2N4O4/c1-16-29(17(2)40-34-16)19-4-11-26-25(14-19)33-30(36(26)20-5-8-22(9-6-20)39-18(3)37)27-12-13-28(38)35(27)21-7-10-23(31)24(32)15-21/h4,7,10-11,14-15,20,22,27H,5-6,8-9,12-13H2,1-3H3
InChIKeyDUCJYDROVOTDBK-UHFFFAOYSA-N
MW548.59 g/mol
LogP6.50
Rot. Bonds5

About [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate

[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate (PubChem CID 154948436) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
PubChem CID154948436
Molecular FormulaC30H30F2N4O4
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(n2c(C3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C30H30F2N4O4/c1-16-29(17(2)40-34-16)19-4-11-26-25(14-19)33-30(36(26)20-5-8-22(9-6-20)39-18(3)37)27-12-13-28(38)35(27)21-7-10-23(31)24(32)15-21/h4,7,10-11,14-15,20,22,27H,5-6,8-9,12-13H2,1-3H3
InChIKeyDUCJYDROVOTDBK-UHFFFAOYSA-N
XLogP6.50
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-(4-acetyloxycyclohexyl)-2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]benzimidazol-5-yl]-5-methyl-1,2-oxazol-3-yl]methyl acetate
CID 154948615
[4-[2-[(2S,4S)-1-(3,4-difluorophenyl)-4-fluoro-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 177380235
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181
(5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457668
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181
[(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate
CID 161286642
(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
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457832
3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 175108246

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate?
The IUPAC name of [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate (CID 154948436) is [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate?
The canonical SMILES for [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate is CC(=O)OC1CCC(n2c(C3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate?
The InChIKey is DUCJYDROVOTDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4/c1-16-29(17(2)40-34-16)19-4-11-26-25(14-19)33-30(36(26)20-5-8-22(9-6-20)39-18(3)37)27-12-13-28(38)35(27)21-7-10-23(31)24(32)15-21/h4,7,10-11,14-15,20,22,27H,5-6,8-9,12-13H2,1-3H3.
What are the key properties of [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate?
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate has a molecular weight of 548.59 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate is sourced from PubChem (CID 154948436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).