N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C20H18F3N5O4 — CID 155083669

IUPACN-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21
InChIInChI=1S/C20H18F3N5O4/c1-28-15-5-2-11(17(30)24-6-7-29)8-14(15)25-18(28)27-19-26-13-4-3-12(9-16(13)32-19)31-10-20(21,22)23/h2-5,8-9,29H,6-7,10H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyINAYNLBXXNANRB-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.12
Rot. Bonds7

About N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083669) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083669
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC NameN-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21
InChIInChI=1S/C20H18F3N5O4/c1-28-15-5-2-11(17(30)24-6-7-29)8-14(15)25-18(28)27-19-26-13-4-3-12(9-16(13)32-19)31-10-20(21,22)23/h2-5,8-9,29H,6-7,10H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyINAYNLBXXNANRB-UHFFFAOYSA-N
XLogP3.12
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083669) is N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21.
What is the InChIKey of N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is INAYNLBXXNANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-28-15-5-2-11(17(30)24-6-7-29)8-14(15)25-18(28)27-19-26-13-4-3-12(9-16(13)32-19)31-10-20(21,22)23/h2-5,8-9,29H,6-7,10H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).