2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C26H27F6N5O7 — CID 164623184

IUPAC2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O3.2C2HF3O2/c23-13-20(28)24-15-9-11-26(12-10-15)14-21(29)27-18-7-3-1-5-16(18)22(30)25-17-6-2-4-8-19(17)27;2*3-2(4,5)1(6)7/h1-8,15H,9-14,23H2,(H,24,28)(H,25,30);2*(H,6,7)
InChIKeyIGBIQDVSPOJGRB-UHFFFAOYSA-N
MW635.52 g/mol
LogP2.72
Rot. Bonds4

About 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164623184) has the molecular formula C26H27F6N5O7 and a molecular weight of 635.52 g/mol. Its IUPAC name is 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164623184
Molecular FormulaC26H27F6N5O7
Molecular Weight635.52 g/mol
Exact Mass635.18
IUPAC Name2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O3.2C2HF3O2/c23-13-20(28)24-15-9-11-26(12-10-15)14-21(29)27-18-7-3-1-5-16(18)22(30)25-17-6-2-4-8-19(17)27;2*3-2(4,5)1(6)7/h1-8,15H,9-14,23H2,(H,24,28)(H,25,30);2*(H,6,7)
InChIKeyIGBIQDVSPOJGRB-UHFFFAOYSA-N
XLogP2.72
TPSA182.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.52
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) 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 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 164623184) is 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IGBIQDVSPOJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.2C2HF3O2/c23-13-20(28)24-15-9-11-26(12-10-15)14-21(29)27-18-7-3-1-5-16(18)22(30)25-17-6-2-4-8-19(17)27;2*3-2(4,5)1(6)7/h1-8,15H,9-14,23H2,(H,24,28)(H,25,30);2*(H,6,7).
What are the key properties of 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 635.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164623184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).