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

C22H31F2N3O4 — CID 122497839

IUPACN-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C)cc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C22H31F2N3O4/c1-13-9-18(30-12-20(23)24)10-19-21(13)26-22(27(19)4)31-17-7-5-16(6-8-17)29-11-14(2)25-15(3)28/h9-10,14,16-17,20H,5-8,11-12H2,1-4H3,(H,25,28)/t14-,16?,17?/m0/s1
InChIKeyXVOPMJUWZPTKEC-OOHWJJMZSA-N
MW439.50 g/mol
LogP3.76
Rot. Bonds9

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

N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497839) has the molecular formula C22H31F2N3O4 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497839
Molecular FormulaC22H31F2N3O4
Molecular Weight439.50 g/mol
Exact Mass439.23
IUPAC NameN-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C)cc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C22H31F2N3O4/c1-13-9-18(30-12-20(23)24)10-19-21(13)26-22(27(19)4)31-17-7-5-16(6-8-17)29-11-14(2)25-15(3)28/h9-10,14,16-17,20H,5-8,11-12H2,1-4H3,(H,25,28)/t14-,16?,17?/m0/s1
InChIKeyXVOPMJUWZPTKEC-OOHWJJMZSA-N
XLogP3.76
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.76
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)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497839) is N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C)cc(OCC(F)F)cc3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is XVOPMJUWZPTKEC-OOHWJJMZSA-N. The full InChI is InChI=1S/C22H31F2N3O4/c1-13-9-18(30-12-20(23)24)10-19-21(13)26-22(27(19)4)31-17-7-5-16(6-8-17)29-11-14(2)25-15(3)28/h9-10,14,16-17,20H,5-8,11-12H2,1-4H3,(H,25,28)/t14-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[6-(2,2-difluoroethoxy)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 3.76, 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)-1,4-dimethylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).