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

C24H33F2N3O4 — CID 122498110

IUPACN-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C4CC4)cc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C24H33F2N3O4/c1-14(27-15(2)30)12-31-17-6-8-18(9-7-17)33-24-28-23-20(16-4-5-16)10-19(32-13-22(25)26)11-21(23)29(24)3/h10-11,14,16-18,22H,4-9,12-13H2,1-3H3,(H,27,30)/t14-,17?,18?/m0/s1
InChIKeySGSZUQQMTMQRHC-NNGSBXSVSA-N
MW465.54 g/mol
LogP4.33
Rot. Bonds10

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

N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498110) has the molecular formula C24H33F2N3O4 and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122498110
Molecular FormulaC24H33F2N3O4
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC NameN-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C4CC4)cc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C24H33F2N3O4/c1-14(27-15(2)30)12-31-17-6-8-18(9-7-17)33-24-28-23-20(16-4-5-16)10-19(32-13-22(25)26)11-21(23)29(24)3/h10-11,14,16-18,22H,4-9,12-13H2,1-3H3,(H,27,30)/t14-,17?,18?/m0/s1
InChIKeySGSZUQQMTMQRHC-NNGSBXSVSA-N
XLogP4.33
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-methoxy-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
CID 139451764
N-[2-(2-ethoxy-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
CID 139451781
N-[2-(2-phenyl-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
CID 53310838
(�) methyl N-{[(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)oxy]acetyl}glycinate
CID 118310284
N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310287
US10442772, Example 2-129
CID 118310309
US10442772, Example 2-131
CID 118310315
(�)N-methyl-N-{[(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)oxy]acetyl}glycine
CID 118310319
(�) N-cyclopropyl-2-[(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)oxy]acetamide
CID 118310453
methyl 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310480
US10442772, Example 2-256
CID 118310657
US10442772, Example 2-257-2
CID 118310739

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122498110) is N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C4CC4)cc(OCC(F)F)cc3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is SGSZUQQMTMQRHC-NNGSBXSVSA-N. The full InChI is InChI=1S/C24H33F2N3O4/c1-14(27-15(2)30)12-31-17-6-8-18(9-7-17)33-24-28-23-20(16-4-5-16)10-19(32-13-22(25)26)11-21(23)29(24)3/h10-11,14,16-18,22H,4-9,12-13H2,1-3H3,(H,27,30)/t14-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[4-cyclopropyl-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).