1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one

C19H27F3N4O2 — CID 126943667

IUPAC1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H27F3N4O2/c20-19(21,22)16-12-18(28)26(14-23-16)13-15-5-8-24(9-6-15)10-11-25-7-3-1-2-4-17(25)27/h12,14-15H,1-11,13H2
InChIKeyHJTMFCJEIVJBLZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one

1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126943667) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one
PubChem CID126943667
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H27F3N4O2/c20-19(21,22)16-12-18(28)26(14-23-16)13-15-5-8-24(9-6-15)10-11-25-7-3-1-2-4-17(25)27/h12,14-15H,1-11,13H2
InChIKeyHJTMFCJEIVJBLZ-UHFFFAOYSA-N
XLogP2.38
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one (CID 126943667) is 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is HJTMFCJEIVJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c20-19(21,22)16-12-18(28)26(14-23-16)13-15-5-8-24(9-6-15)10-11-25-7-3-1-2-4-17(25)27/h12,14-15H,1-11,13H2.
What are the key properties of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 400.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126943667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).