2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide

C19H15F4N5O4 — CID 155083591

IUPAC2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)NOCCO)ccc21
InChIInChI=1S/C19H15F4N5O4/c1-28-14-3-2-9(16(30)27-31-5-4-29)6-12(14)24-17(28)26-18-25-13-8-11(20)10(19(21,22)23)7-15(13)32-18/h2-3,6-8,29H,4-5H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyZDSGIBDTUPVKJY-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.27
Rot. Bonds6

About 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide

2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 155083591) has the molecular formula C19H15F4N5O4 and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID155083591
Molecular FormulaC19H15F4N5O4
Molecular Weight453.35 g/mol
Exact Mass453.11
IUPAC Name2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)NOCCO)ccc21
InChIInChI=1S/C19H15F4N5O4/c1-28-14-3-2-9(16(30)27-31-5-4-29)6-12(14)24-17(28)26-18-25-13-8-11(20)10(19(21,22)23)7-15(13)32-18/h2-3,6-8,29H,4-5H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyZDSGIBDTUPVKJY-UHFFFAOYSA-N
XLogP3.27
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide (CID 155083591) is 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)NOCCO)ccc21.
What is the InChIKey of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ZDSGIBDTUPVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O4/c1-28-14-3-2-9(16(30)27-31-5-4-29)6-12(14)24-17(28)26-18-25-13-8-11(20)10(19(21,22)23)7-15(13)32-18/h2-3,6-8,29H,4-5H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide?
2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 453.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155083591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).