2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one

C14H19F3N4O — CID 22975159

IUPAC2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H19F3N4O/c1-10(2)12(22)20-6-3-7-21(9-8-20)13-18-5-4-11(19-13)14(15,16)17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyLULSZQHKQLILDH-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.19
Rot. Bonds2

About 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 22975159) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID22975159
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H19F3N4O/c1-10(2)12(22)20-6-3-7-21(9-8-20)13-18-5-4-11(19-13)14(15,16)17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyLULSZQHKQLILDH-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one (CID 22975159) is 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one is CC(C)C(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is LULSZQHKQLILDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-10(2)12(22)20-6-3-7-21(9-8-20)13-18-5-4-11(19-13)14(15,16)17/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 316.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 22975159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).