1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one

C20H21F3N4O2 — CID 166100749

IUPAC1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncccn2)CC(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N4O2/c1-2-18(28)26-10-11-27(19-24-8-3-9-25-19)13-17(12-26)29-14-15-4-6-16(7-5-15)20(21,22)23/h2-9,17H,1,10-14H2
InChIKeyQUHCAVIHFQWMJS-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one

1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 166100749) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID166100749
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncccn2)CC(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N4O2/c1-2-18(28)26-10-11-27(19-24-8-3-9-25-19)13-17(12-26)29-14-15-4-6-16(7-5-15)20(21,22)23/h2-9,17H,1,10-14H2
InChIKeyQUHCAVIHFQWMJS-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 166100749) is 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncccn2)CC(OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is QUHCAVIHFQWMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-2-18(28)26-10-11-27(19-24-8-3-9-25-19)13-17(12-26)29-14-15-4-6-16(7-5-15)20(21,22)23/h2-9,17H,1,10-14H2.
What are the key properties of 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one?
1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 406.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).