N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide

C21H26F5N3O4 — CID 122497416

IUPACN-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CF)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1
InChIInChI=1S/C21H26F5N3O4/c1-11(30)27-12(8-22)9-31-13-3-5-14(6-4-13)33-21-28-19-15(23)7-16(32-10-17(24)25)18(26)20(19)29(21)2/h7,12-14,17H,3-6,8-10H2,1-2H3,(H,27,30)/t12-,13?,14?/m0/s1
InChIKeyXGEHPFDTUCDOMQ-HSBZDZAISA-N
MW479.45 g/mol
LogP3.68
Rot. Bonds10

About N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide

N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide (PubChem CID 122497416) has the molecular formula C21H26F5N3O4 and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide
PubChem CID122497416
Molecular FormulaC21H26F5N3O4
Molecular Weight479.45 g/mol
Exact Mass479.18
IUPAC NameN-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CF)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1
InChIInChI=1S/C21H26F5N3O4/c1-11(30)27-12(8-22)9-31-13-3-5-14(6-4-13)33-21-28-19-15(23)7-16(32-10-17(24)25)18(26)20(19)29(21)2/h7,12-14,17H,3-6,8-10H2,1-2H3,(H,27,30)/t12-,13?,14?/m0/s1
InChIKeyXGEHPFDTUCDOMQ-HSBZDZAISA-N
XLogP3.68
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide (CID 122497416) is N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide is CC(=O)N[C@@H](CF)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1.
What is the InChIKey of N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide?
The InChIKey is XGEHPFDTUCDOMQ-HSBZDZAISA-N. The full InChI is InChI=1S/C21H26F5N3O4/c1-11(30)27-12(8-22)9-31-13-3-5-14(6-4-13)33-21-28-19-15(23)7-16(32-10-17(24)25)18(26)20(19)29(21)2/h7,12-14,17H,3-6,8-10H2,1-2H3,(H,27,30)/t12-,13?,14?/m0/s1.
What are the key properties of N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide?
N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide has a molecular weight of 479.45 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-3-fluoropropan-2-yl]acetamide is sourced from PubChem (CID 122497416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).