tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate

C29H32F3N5O5 — CID 126688440

IUPACtert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C29H32F3N5O5/c1-28(2,3)42-27(40)35-11-9-20(10-12-35)37-23-8-7-21(36-13-14-41-17-24(36)38)16-22(23)33-26(37)34-25(39)18-5-4-6-19(15-18)29(30,31)32/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,33,34,39)
InChIKeyZLLWOFLKGGZKHX-UHFFFAOYSA-N
MW587.60 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 126688440) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID126688440
Molecular FormulaC29H32F3N5O5
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC Nametert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C29H32F3N5O5/c1-28(2,3)42-27(40)35-11-9-20(10-12-35)37-23-8-7-21(36-13-14-41-17-24(36)38)16-22(23)33-26(37)34-25(39)18-5-4-6-19(15-18)29(30,31)32/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,33,34,39)
InChIKeyZLLWOFLKGGZKHX-UHFFFAOYSA-N
XLogP5.24
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate (CID 126688440) is tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZLLWOFLKGGZKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-28(2,3)42-27(40)35-11-9-20(10-12-35)37-23-8-7-21(36-13-14-41-17-24(36)38)16-22(23)33-26(37)34-25(39)18-5-4-6-19(15-18)29(30,31)32/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,33,34,39).
What are the key properties of tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126688440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).