1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C19H28F3N5O4 — CID 35168151

IUPAC1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCC(C)Cn1c(N)c(C(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C19H28F3N5O4/c1-11(2)8-27-15(23)14(17(30)25(3)18(27)31)13(28)9-26-6-4-12(5-7-26)16(29)24-10-19(20,21)22/h11-12H,4-10,23H2,1-3H3,(H,24,29)
InChIKeyXJHWOWRLCLPSRU-UHFFFAOYSA-N
MW447.46 g/mol
LogP0.36
Rot. Bonds7

About 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 35168151) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID35168151
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC Name1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCC(C)Cn1c(N)c(C(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C19H28F3N5O4/c1-11(2)8-27-15(23)14(17(30)25(3)18(27)31)13(28)9-26-6-4-12(5-7-26)16(29)24-10-19(20,21)22/h11-12H,4-10,23H2,1-3H3,(H,24,29)
InChIKeyXJHWOWRLCLPSRU-UHFFFAOYSA-N
XLogP0.36
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 35168151) is 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CC(C)Cn1c(N)c(C(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is XJHWOWRLCLPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O4/c1-11(2)8-27-15(23)14(17(30)25(3)18(27)31)13(28)9-26-6-4-12(5-7-26)16(29)24-10-19(20,21)22/h11-12H,4-10,23H2,1-3H3,(H,24,29).
What are the key properties of 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 35168151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).