N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide

C28H24F3N7O2 — CID 57386159

IUPACN-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESCn1ccnc1CNC(=O)c1cccc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)c1
InChIInChI=1S/C28H24F3N7O2/c1-37-11-10-32-25(37)15-33-26(39)20-5-2-4-18(12-20)19-8-9-24-23(13-19)35-17-38(24)22-7-3-6-21(14-22)36-27(40)34-16-28(29,30)31/h2-14,17H,15-16H2,1H3,(H,33,39)(H2,34,36,40)
InChIKeyOMTBHVKQRAQZMR-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.04
Rot. Bonds7

About N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide

N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (PubChem CID 57386159) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
PubChem CID57386159
Molecular FormulaC28H24F3N7O2
Molecular Weight547.54 g/mol
Exact Mass547.19
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESCn1ccnc1CNC(=O)c1cccc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)c1
InChIInChI=1S/C28H24F3N7O2/c1-37-11-10-32-25(37)15-33-26(39)20-5-2-4-18(12-20)19-8-9-24-23(13-19)35-17-38(24)22-7-3-6-21(14-22)36-27(40)34-16-28(29,30)31/h2-14,17H,15-16H2,1H3,(H,33,39)(H2,34,36,40)
InChIKeyOMTBHVKQRAQZMR-UHFFFAOYSA-N
XLogP5.04
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (CID 57386159) is N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is Cn1ccnc1CNC(=O)c1cccc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)c1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is OMTBHVKQRAQZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-37-11-10-32-25(37)15-33-26(39)20-5-2-4-18(12-20)19-8-9-24-23(13-19)35-17-38(24)22-7-3-6-21(14-22)36-27(40)34-16-28(29,30)31/h2-14,17H,15-16H2,1H3,(H,33,39)(H2,34,36,40).
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 547.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 57386159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).