N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide

C22H22F5N3O3 — CID 3831716

IUPACN-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CC1)NCc1ccccc1
InChIInChI=1S/C22H22F5N3O3/c23-17-18(24)20(26)22(21(27)19(17)25)33-13-16(32)30-8-4-7-29(9-10-30)12-15(31)28-11-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,28,31)
InChIKeyIYDZZMGGXNLUMK-UHFFFAOYSA-N
MW471.43 g/mol
LogP2.61
Rot. Bonds7

About N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide

N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3831716) has the molecular formula C22H22F5N3O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3831716
Molecular FormulaC22H22F5N3O3
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC NameN-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CC1)NCc1ccccc1
InChIInChI=1S/C22H22F5N3O3/c23-17-18(24)20(26)22(21(27)19(17)25)33-13-16(32)30-8-4-7-29(9-10-30)12-15(31)28-11-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,28,31)
InChIKeyIYDZZMGGXNLUMK-UHFFFAOYSA-N
XLogP2.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
N-benzyl-2-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 55495246
4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide
CID 3800290
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
N-benzyl-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]acetamide
CID 46700155
2-[4-(7-aminoheptanoyl)piperazin-1-yl]-N-benzylacetamide
CID 119840154
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
N-benzyl-2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]acetamide
CID 34436116
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide
CID 3745301

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide (CID 3831716) is N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is IYDZZMGGXNLUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3/c23-17-18(24)20(26)22(21(27)19(17)25)33-13-16(32)30-8-4-7-29(9-10-30)12-15(31)28-11-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,28,31).
What are the key properties of N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 471.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3831716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).