(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one

C29H30F2N4O3 — CID 134457281

IUPAC(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOC1CCC(n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C29H30F2N4O3/c1-16-28(17(2)38-33-16)18-4-11-25-24(14-18)32-29(35(25)19-5-8-21(37-3)9-6-19)26-12-13-27(36)34(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3/t19?,21?,26-/m0/s1
InChIKeyPKONKNHSBJDUPS-WGJJQBRPSA-N
MW520.58 g/mol
LogP6.58
Rot. Bonds5

About (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457281) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457281
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOC1CCC(n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C29H30F2N4O3/c1-16-28(17(2)38-33-16)18-4-11-25-24(14-18)32-29(35(25)19-5-8-21(37-3)9-6-19)26-12-13-27(36)34(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3/t19?,21?,26-/m0/s1
InChIKeyPKONKNHSBJDUPS-WGJJQBRPSA-N
XLogP6.58
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457281) is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one is COC1CCC(n2c([C@@H]3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is PKONKNHSBJDUPS-WGJJQBRPSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-16-28(17(2)38-33-16)18-4-11-25-24(14-18)32-29(35(25)19-5-8-21(37-3)9-6-19)26-12-13-27(36)34(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3/t19?,21?,26-/m0/s1.
What are the key properties of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 520.58 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).