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

C21H27F4N3O4 — CID 122497405

IUPACN-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1
InChIInChI=1S/C21H27F4N3O4/c1-11(26-12(2)29)9-30-13-4-6-14(7-5-13)32-21-27-19-15(22)8-16(31-10-17(23)24)18(25)20(19)28(21)3/h8,11,13-14,17H,4-7,9-10H2,1-3H3,(H,26,29)/t11-,13?,14?/m0/s1
InChIKeyDZCQRBLSFXXSBP-XGNXJENSSA-N
MW461.46 g/mol
LogP3.73
Rot. Bonds9

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

N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497405) has the molecular formula C21H27F4N3O4 and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497405
Molecular FormulaC21H27F4N3O4
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC NameN-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1
InChIInChI=1S/C21H27F4N3O4/c1-11(26-12(2)29)9-30-13-4-6-14(7-5-13)32-21-27-19-15(22)8-16(31-10-17(23)24)18(25)20(19)28(21)3/h8,11,13-14,17H,4-7,9-10H2,1-3H3,(H,26,29)/t11-,13?,14?/m0/s1
InChIKeyDZCQRBLSFXXSBP-XGNXJENSSA-N
XLogP3.73
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497405) is N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is DZCQRBLSFXXSBP-XGNXJENSSA-N. The full InChI is InChI=1S/C21H27F4N3O4/c1-11(26-12(2)29)9-30-13-4-6-14(7-5-13)32-21-27-19-15(22)8-16(31-10-17(23)24)18(25)20(19)28(21)3/h8,11,13-14,17H,4-7,9-10H2,1-3H3,(H,26,29)/t11-,13?,14?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 461.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).