4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide

C21H23F3N4O2 — CID 3800290

IUPAC4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)Nc2ccc(F)c(F)c2F)CC1)NCc1ccccc1
InChIInChI=1S/C21H23F3N4O2/c22-16-7-8-17(20(24)19(16)23)26-21(30)28-10-4-9-27(11-12-28)14-18(29)25-13-15-5-2-1-3-6-15/h1-3,5-8H,4,9-14H2,(H,25,29)(H,26,30)
InChIKeyXURGUHRJFSOQQB-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.96
Rot. Bonds5

About 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide

4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 3800290) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID3800290
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)Nc2ccc(F)c(F)c2F)CC1)NCc1ccccc1
InChIInChI=1S/C21H23F3N4O2/c22-16-7-8-17(20(24)19(16)23)26-21(30)28-10-4-9-27(11-12-28)14-18(29)25-13-15-5-2-1-3-6-15/h1-3,5-8H,4,9-14H2,(H,25,29)(H,26,30)
InChIKeyXURGUHRJFSOQQB-UHFFFAOYSA-N
XLogP2.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 17456278
2-(4-benzylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2697464
N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 3831716
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
4-[2-(3-chlorophenyl)ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113110975
4-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 30940293
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
4-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 134052899
2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 17390408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide (CID 3800290) is 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide is O=C(CN1CCCN(C(=O)Nc2ccc(F)c(F)c2F)CC1)NCc1ccccc1.
What is the InChIKey of 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XURGUHRJFSOQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c22-16-7-8-17(20(24)19(16)23)26-21(30)28-10-4-9-27(11-12-28)14-18(29)25-13-15-5-2-1-3-6-15/h1-3,5-8H,4,9-14H2,(H,25,29)(H,26,30).
What are the key properties of 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide?
4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3800290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).