2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

C12H17F3N4O — CID 91837009

IUPAC2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1[nH]cnc1CN1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O/c1-9-10(17-8-16-9)7-18-3-2-4-19(6-5-18)11(20)12(13,14)15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyJMNRUWFQQKIQFJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.31
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 91837009) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID91837009
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1[nH]cnc1CN1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O/c1-9-10(17-8-16-9)7-18-3-2-4-19(6-5-18)11(20)12(13,14)15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyJMNRUWFQQKIQFJ-UHFFFAOYSA-N
XLogP1.31
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 91837009) is 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1[nH]cnc1CN1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JMNRUWFQQKIQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-9-10(17-8-16-9)7-18-3-2-4-19(6-5-18)11(20)12(13,14)15/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 290.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91837009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).