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

C29H28F4N4O3 — CID 177380219

IUPAC(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
SMILESCOC1CCC(n2c([C@@H]3CC(F)(F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C29H28F4N4O3/c1-15-26(16(2)40-35-15)17-4-11-24-23(12-17)34-27(36(24)18-5-8-20(39-3)9-6-18)25-14-29(32,33)28(38)37(25)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,25H,5-6,8-9,14H2,1-3H3/t18?,20?,25-/m0/s1
InChIKeyRADOGFUUKDVBLG-WNEJPSKBSA-N
MW556.56 g/mol
LogP6.83
Rot. Bonds5

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

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one (PubChem CID 177380219) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 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]-3,3-difluoropyrrolidin-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]-3,3-difluoropyrrolidin-2-one
PubChem CID177380219
Molecular FormulaC29H28F4N4O3
Molecular Weight556.56 g/mol
Exact Mass556.21
IUPAC Name(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
SMILESCOC1CCC(n2c([C@@H]3CC(F)(F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C29H28F4N4O3/c1-15-26(16(2)40-35-15)17-4-11-24-23(12-17)34-27(36(24)18-5-8-20(39-3)9-6-18)25-14-29(32,33)28(38)37(25)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,25H,5-6,8-9,14H2,1-3H3/t18?,20?,25-/m0/s1
InChIKeyRADOGFUUKDVBLG-WNEJPSKBSA-N
XLogP6.83
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one with MolForge

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Related Compounds

(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-methylimidazolidin-2-one
CID 171414189
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-(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
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 170058495
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380217
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
[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
[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
(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
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
CID 164851377
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195

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]-3,3-difluoropyrrolidin-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]-3,3-difluoropyrrolidin-2-one (CID 177380219) is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-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]-3,3-difluoropyrrolidin-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]-3,3-difluoropyrrolidin-2-one is COC1CCC(n2c([C@@H]3CC(F)(F)C(=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]-3,3-difluoropyrrolidin-2-one?
The InChIKey is RADOGFUUKDVBLG-WNEJPSKBSA-N. The full InChI is InChI=1S/C29H28F4N4O3/c1-15-26(16(2)40-35-15)17-4-11-24-23(12-17)34-27(36(24)18-5-8-20(39-3)9-6-18)25-14-29(32,33)28(38)37(25)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,25H,5-6,8-9,14H2,1-3H3/t18?,20?,25-/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]-3,3-difluoropyrrolidin-2-one?
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one has a molecular weight of 556.56 g/mol, XLogP of 6.83, 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]-3,3-difluoropyrrolidin-2-one is sourced from PubChem (CID 177380219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).