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

C27H24F3N5O2 — CID 57389896

IUPACN-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCC5CC5)c4)ccc32)c1
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)15-32-26(37)34-21-5-2-6-22(13-21)35-16-33-23-12-19(9-10-24(23)35)18-3-1-4-20(11-18)25(36)31-14-17-7-8-17/h1-6,9-13,16-17H,7-8,14-15H2,(H,31,36)(H2,32,34,37)
InChIKeyBWYWDLYSUHPSIP-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.52
Rot. Bonds7

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

N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (PubChem CID 57389896) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
PubChem CID57389896
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC NameN-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCC5CC5)c4)ccc32)c1
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)15-32-26(37)34-21-5-2-6-22(13-21)35-16-33-23-12-19(9-10-24(23)35)18-3-1-4-20(11-18)25(36)31-14-17-7-8-17/h1-6,9-13,16-17H,7-8,14-15H2,(H,31,36)(H2,32,34,37)
InChIKeyBWYWDLYSUHPSIP-UHFFFAOYSA-N
XLogP5.52
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (CID 57389896) is N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCC5CC5)c4)ccc32)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is BWYWDLYSUHPSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c28-27(29,30)15-32-26(37)34-21-5-2-6-22(13-21)35-16-33-23-12-19(9-10-24(23)35)18-3-1-4-20(11-18)25(36)31-14-17-7-8-17/h1-6,9-13,16-17H,7-8,14-15H2,(H,31,36)(H2,32,34,37).
What are the key properties of N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 507.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 57389896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).