4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide

C21H22F3N3O3 — CID 112825360

IUPAC4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)15-30-18-10-5-4-9-17(18)25-20(29)27-12-6-11-26(13-14-27)19(28)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,25,29)
InChIKeyWDCRUDIZXBWEDM-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.01
Rot. Bonds4

About 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide

4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 112825360) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID112825360
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)15-30-18-10-5-4-9-17(18)25-20(29)27-12-6-11-26(13-14-27)19(28)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,25,29)
InChIKeyWDCRUDIZXBWEDM-UHFFFAOYSA-N
XLogP4.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47201193
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411
4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112826100
N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]morpholine-4-carboxamide
CID 56824373
2-[2-(1,4-oxazepane-4-carbonylamino)phenoxy]acetic acid
CID 63747234
4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide
CID 167969661
4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 112825876
N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
N-[2-(2-amino-2-iminoethoxy)phenyl]piperidine-1-carboxamide
CID 79155746
2-cyano-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168520948
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 58899714

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide (CID 112825360) is 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1OCC(F)(F)F)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WDCRUDIZXBWEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)15-30-18-10-5-4-9-17(18)25-20(29)27-12-6-11-26(13-14-27)19(28)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,25,29).
What are the key properties of 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide?
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).