N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide

C28H33F3N4O3 — CID 118310453

IUPACN-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NC4CC4)ccc32)CC(C)(C)C1
InChIInChI=1S/C28H33F3N4O3/c1-17-12-20(15-27(2,3)14-17)35-24-11-10-22(37-16-25(36)32-18-4-5-18)13-23(24)34-26(35)33-19-6-8-21(9-7-19)38-28(29,30)31/h6-11,13,17-18,20H,4-5,12,14-16H2,1-3H3,(H,32,36)(H,33,34)/t17-,20+/m0/s1
InChIKeyKJTIRZVXMYRMLP-FXAWDEMLSA-N
MW530.59 g/mol
LogP6.72
Rot. Bonds8

About N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide

N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (PubChem CID 118310453) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
PubChem CID118310453
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC NameN-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NC4CC4)ccc32)CC(C)(C)C1
InChIInChI=1S/C28H33F3N4O3/c1-17-12-20(15-27(2,3)14-17)35-24-11-10-22(37-16-25(36)32-18-4-5-18)13-23(24)34-26(35)33-19-6-8-21(9-7-19)38-28(29,30)31/h6-11,13,17-18,20H,4-5,12,14-16H2,1-3H3,(H,32,36)(H,33,34)/t17-,20+/m0/s1
InChIKeyKJTIRZVXMYRMLP-FXAWDEMLSA-N
XLogP6.72
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Benzimidazole-urea, 51
CID 10166498
Benzimidazole-urea, 38
CID 10186182
Benzimidazole-urea, 39
CID 10186183
N-(2-(isopropylamino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11188955
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{4-[(2-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]phenyl}urea
CID 17755233
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]cyclopropanecarboxamide
CID 139451780
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-((1-methyl-1H-benzo[d]imidazol-5-yl)oxy)acetamide
CID 90241403
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-methylbenzimidazol-5-yl)oxyacetamide
CID 90241978
(�) 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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
The IUPAC name of N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (CID 118310453) is N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.
What is the SMILES notation for N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
The canonical SMILES for N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NC4CC4)ccc32)CC(C)(C)C1.
What is the InChIKey of N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
The InChIKey is KJTIRZVXMYRMLP-FXAWDEMLSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-17-12-20(15-27(2,3)14-17)35-24-11-10-22(37-16-25(36)32-18-4-5-18)13-23(24)34-26(35)33-19-6-8-21(9-7-19)38-28(29,30)31/h6-11,13,17-18,20H,4-5,12,14-16H2,1-3H3,(H,32,36)(H,33,34)/t17-,20+/m0/s1.
What are the key properties of N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide has a molecular weight of 530.59 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is sourced from PubChem (CID 118310453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).