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

C29H29F3N6O3 — CID 57386157

IUPACN-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCCN5CCOCC5)c4)ccc32)c1
InChIInChI=1S/C29H29F3N6O3/c30-29(31,32)18-34-28(40)36-23-5-2-6-24(17-23)38-19-35-25-16-21(7-8-26(25)38)20-3-1-4-22(15-20)27(39)33-9-10-37-11-13-41-14-12-37/h1-8,15-17,19H,9-14,18H2,(H,33,39)(H2,34,36,40)
InChIKeyFFBZSGOFXNUPAP-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.44
Rot. Bonds8

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

N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (PubChem CID 57386157) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
PubChem CID57386157
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC NameN-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCCN5CCOCC5)c4)ccc32)c1
InChIInChI=1S/C29H29F3N6O3/c30-29(31,32)18-34-28(40)36-23-5-2-6-24(17-23)38-19-35-25-16-21(7-8-26(25)38)20-3-1-4-22(15-20)27(39)33-9-10-37-11-13-41-14-12-37/h1-8,15-17,19H,9-14,18H2,(H,33,39)(H2,34,36,40)
InChIKeyFFBZSGOFXNUPAP-UHFFFAOYSA-N
XLogP4.44
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (CID 57386157) is N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCCN5CCOCC5)c4)ccc32)c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is FFBZSGOFXNUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c30-29(31,32)18-34-28(40)36-23-5-2-6-24(17-23)38-19-35-25-16-21(7-8-26(25)38)20-3-1-4-22(15-20)27(39)33-9-10-37-11-13-41-14-12-37/h1-8,15-17,19H,9-14,18H2,(H,33,39)(H2,34,36,40).
What are the key properties of N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 566.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 57386157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).