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

C17H17F3N4O — CID 2811906

IUPACphenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)14-7-8-21-16(22-14)24-10-4-9-23(11-12-24)15(25)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2
InChIKeyMEPSJVXQHVAHDX-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.85
Rot. Bonds2

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

phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 2811906) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID2811906
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Namephenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)14-7-8-21-16(22-14)24-10-4-9-23(11-12-24)15(25)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2
InChIKeyMEPSJVXQHVAHDX-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (CID 2811906) is phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is MEPSJVXQHVAHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)14-7-8-21-16(22-14)24-10-4-9-23(11-12-24)15(25)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2.
What are the key properties of phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 350.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 2811906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).