4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

C21H23F4N3O — CID 52934491

IUPAC4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23F4N3O/c22-19-13-17(7-8-18(19)21(23,24)25)14-26-20(29)28-10-4-9-27(11-12-28)15-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H,26,29)
InChIKeyHTGYNWJFOHFLFR-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.26
Rot. Bonds4

About 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 52934491) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID52934491
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23F4N3O/c22-19-13-17(7-8-18(19)21(23,24)25)14-26-20(29)28-10-4-9-27(11-12-28)15-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H,26,29)
InChIKeyHTGYNWJFOHFLFR-UHFFFAOYSA-N
XLogP4.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
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4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86967117
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
3-benzyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-diazinane-1-carboxamide
CID 52933548
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410
4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122021703
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
4-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxamide
CID 60570095

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 52934491) is 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)c(F)c1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HTGYNWJFOHFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c22-19-13-17(7-8-18(19)21(23,24)25)14-26-20(29)28-10-4-9-27(11-12-28)15-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H,26,29).
What are the key properties of 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 52934491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).