N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide

C19H27F3N4O3 — CID 55642163

IUPACN,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C19H27F3N4O3/c1-3-24(4-2)16(27)13-23-8-6-10-25(12-11-23)17(28)14-26-9-5-7-15(18(26)29)19(20,21)22/h5,7,9H,3-4,6,8,10-14H2,1-2H3
InChIKeyXMCOGBWSULLDGQ-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.27
Rot. Bonds6

About N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55642163) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55642163
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC NameN,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C19H27F3N4O3/c1-3-24(4-2)16(27)13-23-8-6-10-25(12-11-23)17(28)14-26-9-5-7-15(18(26)29)19(20,21)22/h5,7,9H,3-4,6,8,10-14H2,1-2H3
InChIKeyXMCOGBWSULLDGQ-UHFFFAOYSA-N
XLogP1.27
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide 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 N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide (CID 55642163) is N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is XMCOGBWSULLDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3/c1-3-24(4-2)16(27)13-23-8-6-10-25(12-11-23)17(28)14-26-9-5-7-15(18(26)29)19(20,21)22/h5,7,9H,3-4,6,8,10-14H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 416.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55642163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).