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

C22H29F4N3O4 — CID 122497597

IUPACN-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)[C@@H](C)OC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1
InChIInChI=1S/C22H29F4N3O4/c1-11(27-13(3)30)12(2)32-14-5-7-15(8-6-14)33-22-28-20-16(23)9-17(31-10-18(24)25)19(26)21(20)29(22)4/h9,11-12,14-15,18H,5-8,10H2,1-4H3,(H,27,30)/t11-,12+,14?,15?/m0/s1
InChIKeyJLQOXPFYCWAIQK-CZWNDGCPSA-N
MW475.48 g/mol
LogP4.12
Rot. Bonds9

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

N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide (PubChem CID 122497597) has the molecular formula C22H29F4N3O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide
PubChem CID122497597
Molecular FormulaC22H29F4N3O4
Molecular Weight475.48 g/mol
Exact Mass475.21
IUPAC NameN-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)[C@@H](C)OC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1
InChIInChI=1S/C22H29F4N3O4/c1-11(27-13(3)30)12(2)32-14-5-7-15(8-6-14)33-22-28-20-16(23)9-17(31-10-18(24)25)19(26)21(20)29(22)4/h9,11-12,14-15,18H,5-8,10H2,1-4H3,(H,27,30)/t11-,12+,14?,15?/m0/s1
InChIKeyJLQOXPFYCWAIQK-CZWNDGCPSA-N
XLogP4.12
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide (CID 122497597) is N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide is CC(=O)N[C@@H](C)[C@@H](C)OC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1.
What is the InChIKey of N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide?
The InChIKey is JLQOXPFYCWAIQK-CZWNDGCPSA-N. The full InChI is InChI=1S/C22H29F4N3O4/c1-11(27-13(3)30)12(2)32-14-5-7-15(8-6-14)33-22-28-20-16(23)9-17(31-10-18(24)25)19(26)21(20)29(22)4/h9,11-12,14-15,18H,5-8,10H2,1-4H3,(H,27,30)/t11-,12+,14?,15?/m0/s1.
What are the key properties of N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide?
N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide has a molecular weight of 475.48 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxybutan-2-yl]acetamide is sourced from PubChem (CID 122497597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).