N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide

C28H27F4N5O6 — CID 91338214

IUPACN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCON(C(C)=O)c1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C28H27F4N5O6/c1-17(38)37(42-14-13-41-12-11-40-2)26-34-23-10-8-21(16-25(23)35-26)43-20-6-4-19(5-7-20)33-27(39)36-24-15-18(28(30,31)32)3-9-22(24)29/h3-10,15-16H,11-14H2,1-2H3,(H,34,35)(H2,33,36,39)
InChIKeyQIURNZZBZIMMBN-UHFFFAOYSA-N
MW605.55 g/mol
LogP6.10
Rot. Bonds12

About N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide

N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide (PubChem CID 91338214) has the molecular formula C28H27F4N5O6 and a molecular weight of 605.55 g/mol. Its IUPAC name is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide.

Molecular Properties

Compound NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide
PubChem CID91338214
Molecular FormulaC28H27F4N5O6
Molecular Weight605.55 g/mol
Exact Mass605.19
IUPAC NameN-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCON(C(C)=O)c1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C28H27F4N5O6/c1-17(38)37(42-14-13-41-12-11-40-2)26-34-23-10-8-21(16-25(23)35-26)43-20-6-4-19(5-7-20)33-27(39)36-24-15-18(28(30,31)32)3-9-22(24)29/h3-10,15-16H,11-14H2,1-2H3,(H,34,35)(H2,33,36,39)
InChIKeyQIURNZZBZIMMBN-UHFFFAOYSA-N
XLogP6.10
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.55
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 58905753
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-2-(1-methylimidazol-4-yl)acetamide
CID 10166715
methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
CID 87824817
methane;methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
CID 160581927
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
2-(2-methoxyethoxy)-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]acetamide
CID 58905754
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 69412974
1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 142144192
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea
CID 11547086
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
CID 162395682

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide?
The IUPAC name of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide (CID 91338214) is N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide.
What is the SMILES notation for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide?
The canonical SMILES for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide is COCCOCCON(C(C)=O)c1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.
What is the InChIKey of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide?
The InChIKey is QIURNZZBZIMMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O6/c1-17(38)37(42-14-13-41-12-11-40-2)26-34-23-10-8-21(16-25(23)35-26)43-20-6-4-19(5-7-20)33-27(39)36-24-15-18(28(30,31)32)3-9-22(24)29/h3-10,15-16H,11-14H2,1-2H3,(H,34,35)(H2,33,36,39).
What are the key properties of N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide?
N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide has a molecular weight of 605.55 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]-N-[2-(2-methoxyethoxy)ethoxy]acetamide is sourced from PubChem (CID 91338214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).