1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

C12H14ClF3N4O — CID 114562457

IUPAC1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C12H14ClF3N4O/c1-8(21)19-3-2-4-20(6-5-19)10-7-9(12(14,15)16)17-11(13)18-10/h7H,2-6H2,1H3
InChIKeyZEOVKMIMVHZQSP-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.21
Rot. Bonds1

About 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 114562457) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID114562457
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C12H14ClF3N4O/c1-8(21)19-3-2-4-20(6-5-19)10-7-9(12(14,15)16)17-11(13)18-10/h7H,2-6H2,1H3
InChIKeyZEOVKMIMVHZQSP-UHFFFAOYSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone 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-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (CID 114562457) is 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZEOVKMIMVHZQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-8(21)19-3-2-4-20(6-5-19)10-7-9(12(14,15)16)17-11(13)18-10/h7H,2-6H2,1H3.
What are the key properties of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 322.72 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 114562457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).