1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide

C23H28F2N4O2 — CID 30886315

IUPAC1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(C(=O)NCc3ccc(C)c(F)c3)CC2)cc1F
InChIInChI=1S/C23H28F2N4O2/c1-16-4-6-18(12-20(16)24)14-26-22(30)28-8-3-9-29(11-10-28)23(31)27-15-19-7-5-17(2)21(25)13-19/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyHCJRFHJMWUKRHH-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.71
Rot. Bonds4

About 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide

1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide (PubChem CID 30886315) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
PubChem CID30886315
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(C(=O)NCc3ccc(C)c(F)c3)CC2)cc1F
InChIInChI=1S/C23H28F2N4O2/c1-16-4-6-18(12-20(16)24)14-26-22(30)28-8-3-9-29(11-10-28)23(31)27-15-19-7-5-17(2)21(25)13-19/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyHCJRFHJMWUKRHH-UHFFFAOYSA-N
XLogP3.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 30886387
4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
CID 38951767
N-[(3-fluoro-4-methylphenyl)methyl]-3-(methylcarbamoylamino)azetidine-1-carboxamide
CID 119051831
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 87002970
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111844565
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111844564
N-[(3-fluoro-4-methylphenyl)methyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 30886381
N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 119060918
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 139005364
4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 52934491
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 36877786

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide (CID 30886315) is 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide is Cc1ccc(CNC(=O)N2CCCN(C(=O)NCc3ccc(C)c(F)c3)CC2)cc1F.
What is the InChIKey of 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide?
The InChIKey is HCJRFHJMWUKRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-16-4-6-18(12-20(16)24)14-26-22(30)28-8-3-9-29(11-10-28)23(31)27-15-19-7-5-17(2)21(25)13-19/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide?
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide has a molecular weight of 430.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide is sourced from PubChem (CID 30886315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).