1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

C18H19F3N4O — CID 91766622

IUPAC1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)15-6-2-1-5-14(15)13-16(26)24-9-4-10-25(12-11-24)17-22-7-3-8-23-17/h1-3,5-8H,4,9-13H2
InChIKeyMRPHVRGGQDBYLN-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.78
Rot. Bonds3

About 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 91766622) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID91766622
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)15-6-2-1-5-14(15)13-16(26)24-9-4-10-25(12-11-24)17-22-7-3-8-23-17/h1-3,5-8H,4,9-13H2
InChIKeyMRPHVRGGQDBYLN-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55827480
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
2-naphthalen-1-yl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343780
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 136522526
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 72842618
2-morpholin-4-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 91833632
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (CID 91766622) is 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MRPHVRGGQDBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)15-6-2-1-5-14(15)13-16(26)24-9-4-10-25(12-11-24)17-22-7-3-8-23-17/h1-3,5-8H,4,9-13H2.
What are the key properties of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 364.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91766622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).