(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one

C20H26BrFN2O3 — CID 159763849

IUPAC(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CCC(Oc2nc3c(F)cc(Br)cc3n2C)CC1
InChIInChI=1S/C20H26BrFN2O3/c1-12(8-13(2)25)11-26-15-4-6-16(7-5-15)27-20-23-19-17(22)9-14(21)10-18(19)24(20)3/h9-10,12,15-16H,4-8,11H2,1-3H3/t12-,15?,16?/m1/s1
InChIKeyNFFZTAOQRHMJBH-UWTIGNOOSA-N
MW441.34 g/mol
LogP4.80
Rot. Bonds7

About (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one

(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one (PubChem CID 159763849) has the molecular formula C20H26BrFN2O3 and a molecular weight of 441.34 g/mol. Its IUPAC name is (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one
PubChem CID159763849
Molecular FormulaC20H26BrFN2O3
Molecular Weight441.34 g/mol
Exact Mass440.11
IUPAC Name(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CCC(Oc2nc3c(F)cc(Br)cc3n2C)CC1
InChIInChI=1S/C20H26BrFN2O3/c1-12(8-13(2)25)11-26-15-4-6-16(7-5-15)27-20-23-19-17(22)9-14(21)10-18(19)24(20)3/h9-10,12,15-16H,4-8,11H2,1-3H3/t12-,15?,16?/m1/s1
InChIKeyNFFZTAOQRHMJBH-UWTIGNOOSA-N
XLogP4.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
CID 158345332
N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide
CID 134357689
N-[(2S)-1-[4-(5,6-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 134357670
N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497814
(4R)-5-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]cyclohexyl]oxy-4-methylpentan-2-one
CID 158902004
N-[(2S)-1-[4-[6-(3,3-difluorocyclobutyl)oxy-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497878
N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide
CID 148841214
N-[(2S)-1-[4-(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497786
N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 134357800
(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one
CID 159375943
N-[(2S)-1-[4-(6-ethoxy-5,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497819
N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122498005

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one (CID 159763849) is (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CCC(Oc2nc3c(F)cc(Br)cc3n2C)CC1.
What is the InChIKey of (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one?
The InChIKey is NFFZTAOQRHMJBH-UWTIGNOOSA-N. The full InChI is InChI=1S/C20H26BrFN2O3/c1-12(8-13(2)25)11-26-15-4-6-16(7-5-15)27-20-23-19-17(22)9-14(21)10-18(19)24(20)3/h9-10,12,15-16H,4-8,11H2,1-3H3/t12-,15?,16?/m1/s1.
What are the key properties of (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one?
(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one has a molecular weight of 441.34 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 159763849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).