4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C21H20F3N3O2 — CID 36928145

IUPAC4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CN(Cc2nc3ccccc3o2)C2CC2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)13-25-20(28)15-7-5-14(6-8-15)11-27(16-9-10-16)12-19-26-17-3-1-2-4-18(17)29-19/h1-8,16H,9-13H2,(H,25,28)
InChIKeyXEZCCMABILOYDQ-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.28
Rot. Bonds7

About 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 36928145) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID36928145
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CN(Cc2nc3ccccc3o2)C2CC2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)13-25-20(28)15-7-5-14(6-8-15)11-27(16-9-10-16)12-19-26-17-3-1-2-4-18(17)29-19/h1-8,16H,9-13H2,(H,25,28)
InChIKeyXEZCCMABILOYDQ-UHFFFAOYSA-N
XLogP4.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 36928145) is 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(CN(Cc2nc3ccccc3o2)C2CC2)cc1.
What is the InChIKey of 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is XEZCCMABILOYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)13-25-20(28)15-7-5-14(6-8-15)11-27(16-9-10-16)12-19-26-17-3-1-2-4-18(17)29-19/h1-8,16H,9-13H2,(H,25,28).
What are the key properties of 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 403.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 36928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).