N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide

C28H26F3N5O3 — CID 57386417

IUPACN-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4ccc(C(=O)NCC5CCCO5)cc4)ccc32)c1
InChIInChI=1S/C28H26F3N5O3/c29-28(30,31)16-33-27(38)35-21-3-1-4-22(14-21)36-17-34-24-13-20(10-11-25(24)36)18-6-8-19(9-7-18)26(37)32-15-23-5-2-12-39-23/h1,3-4,6-11,13-14,17,23H,2,5,12,15-16H2,(H,32,37)(H2,33,35,38)
InChIKeyDOTSCANBDXXLFK-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.29
Rot. Bonds7

About N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide

N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (PubChem CID 57386417) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
PubChem CID57386417
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC NameN-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4ccc(C(=O)NCC5CCCO5)cc4)ccc32)c1
InChIInChI=1S/C28H26F3N5O3/c29-28(30,31)16-33-27(38)35-21-3-1-4-22(14-21)36-17-34-24-13-20(10-11-25(24)36)18-6-8-19(9-7-18)26(37)32-15-23-5-2-12-39-23/h1,3-4,6-11,13-14,17,23H,2,5,12,15-16H2,(H,32,37)(H2,33,35,38)
InChIKeyDOTSCANBDXXLFK-UHFFFAOYSA-N
XLogP5.29
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (CID 57386417) is N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4ccc(C(=O)NCC5CCCO5)cc4)ccc32)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is DOTSCANBDXXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c29-28(30,31)16-33-27(38)35-21-3-1-4-22(14-21)36-17-34-24-13-20(10-11-25(24)36)18-6-8-19(9-7-18)26(37)32-15-23-5-2-12-39-23/h1,3-4,6-11,13-14,17,23H,2,5,12,15-16H2,(H,32,37)(H2,33,35,38).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 537.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 57386417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).