1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C17H21F3N4 — CID 122137115

IUPAC1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(CN2CCCN(Cc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C17H21F3N4/c18-17(19,20)15-4-2-14(3-5-15)12-23-8-1-9-24(11-10-23)13-16-21-6-7-22-16/h2-7H,1,8-13H2,(H,21,22)
InChIKeyXDYHHXJXPSTLSN-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.14
Rot. Bonds4

About 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 122137115) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID122137115
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(CN2CCCN(Cc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C17H21F3N4/c18-17(19,20)15-4-2-14(3-5-15)12-23-8-1-9-24(11-10-23)13-16-21-6-7-22-16/h2-7H,1,8-13H2,(H,21,22)
InChIKeyXDYHHXJXPSTLSN-UHFFFAOYSA-N
XLogP3.14
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 122137115) is 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(CN2CCCN(Cc3ncc[nH]3)CC2)cc1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is XDYHHXJXPSTLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4/c18-17(19,20)15-4-2-14(3-5-15)12-23-8-1-9-24(11-10-23)13-16-21-6-7-22-16/h2-7H,1,8-13H2,(H,21,22).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 338.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 122137115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).