2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

C22H25F4N3O2 — CID 87019705

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C22H25F4N3O2/c23-18-5-7-19(8-6-18)29-10-2-9-28(11-12-29)15-21(30)27-14-17-3-1-4-20(13-17)31-16-22(24,25)26/h1,3-8,13H,2,9-12,14-16H2,(H,27,30)
InChIKeyAXUYAJZDYFATAU-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.60
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 87019705) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
PubChem CID87019705
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C22H25F4N3O2/c23-18-5-7-19(8-6-18)29-10-2-9-28(11-12-29)15-21(30)27-14-17-3-1-4-20(13-17)31-16-22(24,25)26/h1,3-8,13H,2,9-12,14-16H2,(H,27,30)
InChIKeyAXUYAJZDYFATAU-UHFFFAOYSA-N
XLogP3.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87015682
1-[2-oxo-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907704
2-(cyclopropylmethylamino)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 119712587
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019468
N-[(4-piperidin-1-ylphenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757909
N-phenyl-2-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoylamino]piperidin-1-yl]acetamide
CID 55744540
2-(5-oxo-4-phenyltetrazol-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 112842896
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 78899307
6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905477
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60510944

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 87019705) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is O=C(CN1CCCN(c2ccc(F)cc2)CC1)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The InChIKey is AXUYAJZDYFATAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O2/c23-18-5-7-19(8-6-18)29-10-2-9-28(11-12-29)15-21(30)27-14-17-3-1-4-20(13-17)31-16-22(24,25)26/h1,3-8,13H,2,9-12,14-16H2,(H,27,30).
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 439.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 87019705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).