1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one

C18H26F3N5O2 — CID 126943662

IUPAC1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CCN1
InChIInChI=1S/C18H26F3N5O2/c19-18(20,21)15-11-17(28)26(13-23-15)12-14-1-5-24(6-2-14)9-10-25-7-3-16(27)22-4-8-25/h11,13-14H,1-10,12H2,(H,22,27)
InChIKeyOGZZDTSWQNUTCR-UHFFFAOYSA-N
MW401.43 g/mol
LogP0.80
Rot. Bonds5

About 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one

1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one (PubChem CID 126943662) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
PubChem CID126943662
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CCN1
InChIInChI=1S/C18H26F3N5O2/c19-18(20,21)15-11-17(28)26(13-23-15)12-14-1-5-24(6-2-14)9-10-25-7-3-16(27)22-4-8-25/h11,13-14H,1-10,12H2,(H,22,27)
InChIKeyOGZZDTSWQNUTCR-UHFFFAOYSA-N
XLogP0.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one (CID 126943662) is 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one is O=C1CCN(CCN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CCN1.
What is the InChIKey of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The InChIKey is OGZZDTSWQNUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c19-18(20,21)15-11-17(28)26(13-23-15)12-14-1-5-24(6-2-14)9-10-25-7-3-16(27)22-4-8-25/h11,13-14H,1-10,12H2,(H,22,27).
What are the key properties of 1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
1-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one has a molecular weight of 401.43 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1,4-diazepan-5-one is sourced from PubChem (CID 126943662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).