[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

C32H32F2N4O6 — CID 154948615

IUPAC[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
SMILESCC(=O)OCc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(OC(C)=O)CC1
InChIInChI=1S/C32H32F2N4O6/c1-17-31(27(36-44-17)16-42-18(2)39)20-4-11-28-26(14-20)35-32(38(28)21-5-8-23(9-6-21)43-19(3)40)29-12-13-30(41)37(29)22-7-10-24(33)25(34)15-22/h4,7,10-11,14-15,21,23,29H,5-6,8-9,12-13,16H2,1-3H3
InChIKeyINCYIYWVSUGDMN-UHFFFAOYSA-N
MW606.63 g/mol
LogP6.26
Rot. Bonds7

About [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

[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 (PubChem CID 154948615) has the molecular formula C32H32F2N4O6 and a molecular weight of 606.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154948615
Molecular FormulaC32H32F2N4O6
Molecular Weight606.63 g/mol
Exact Mass606.23
IUPAC Name[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
SMILESCC(=O)OCc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(OC(C)=O)CC1
InChIInChI=1S/C32H32F2N4O6/c1-17-31(27(36-44-17)16-42-18(2)39)20-4-11-28-26(14-20)35-32(38(28)21-5-8-23(9-6-21)43-19(3)40)29-12-13-30(41)37(29)22-7-10-24(33)25(34)15-22/h4,7,10-11,14-15,21,23,29H,5-6,8-9,12-13,16H2,1-3H3
InChIKeyINCYIYWVSUGDMN-UHFFFAOYSA-N
XLogP6.26
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[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
(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
[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
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
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
(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
(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
[(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
tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate
CID 177374588
(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
(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(1R,3R)-3-ethoxycyclopentyl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-ethoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 158457420

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(OC(C)=O)CC1.
What is the InChIKey of [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?
The InChIKey is INCYIYWVSUGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O6/c1-17-31(27(36-44-17)16-42-18(2)39)20-4-11-28-26(14-20)35-32(38(28)21-5-8-23(9-6-21)43-19(3)40)29-12-13-30(41)37(29)22-7-10-24(33)25(34)15-22/h4,7,10-11,14-15,21,23,29H,5-6,8-9,12-13,16H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 606.63 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154948615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).