tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate

C23H26F3N5O5 — CID 154636333

IUPACtert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
SMILESCOc1cc(-n2cnc3cc(NNC(=O)OC(C)(C)C)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C23H26F3N5O5/c1-22(2,3)36-21(33)30-29-13-6-7-16-15(8-13)28-12-31(16)14-9-17(34-4)19(18(10-14)35-5)20(32)27-11-23(24,25)26/h6-10,12,29H,11H2,1-5H3,(H,27,32)(H,30,33)
InChIKeyRSGITMIWEDXFLL-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate

tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate (PubChem CID 154636333) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
PubChem CID154636333
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Nametert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
SMILESCOc1cc(-n2cnc3cc(NNC(=O)OC(C)(C)C)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C23H26F3N5O5/c1-22(2,3)36-21(33)30-29-13-6-7-16-15(8-13)28-12-31(16)14-9-17(34-4)19(18(10-14)35-5)20(32)27-11-23(24,25)26/h6-10,12,29H,11H2,1-5H3,(H,27,32)(H,30,33)
InChIKeyRSGITMIWEDXFLL-UHFFFAOYSA-N
XLogP4.19
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
CID 154636374
2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636345
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
3,4,5-trimethoxy-N-[1-(4-methylphenyl)benzimidazol-5-yl]benzamide
CID 1077763
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532
tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate
CID 162680554
2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
CID 167552941
2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide
CID 175573561
4-bromo-2-ethyl-6-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 163582712
6-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 172609966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate (CID 154636333) is tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate is COc1cc(-n2cnc3cc(NNC(=O)OC(C)(C)C)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate?
The InChIKey is RSGITMIWEDXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-22(2,3)36-21(33)30-29-13-6-7-16-15(8-13)28-12-31(16)14-9-17(34-4)19(18(10-14)35-5)20(32)27-11-23(24,25)26/h6-10,12,29H,11H2,1-5H3,(H,27,32)(H,30,33).
What are the key properties of tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate?
tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate has a molecular weight of 509.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate is sourced from PubChem (CID 154636333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).