1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

C12H14F3N3O3 — CID 30605949

IUPAC1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)8-2-1-4-17(6-8)10(20)7-18-5-3-9(19)16-11(18)21/h3,5,8H,1-2,4,6-7H2,(H,16,19,21)/t8-/m0/s1
InChIKeyPXILMOKOEPXEGP-QMMMGPOBSA-N
MW305.26 g/mol
LogP0.34
Rot. Bonds2

About 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 30605949) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
PubChem CID30605949
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)8-2-1-4-17(6-8)10(20)7-18-5-3-9(19)16-11(18)21/h3,5,8H,1-2,4,6-7H2,(H,16,19,21)/t8-/m0/s1
InChIKeyPXILMOKOEPXEGP-QMMMGPOBSA-N
XLogP0.34
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (CID 30605949) is 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is PXILMOKOEPXEGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)8-2-1-4-17(6-8)10(20)7-18-5-3-9(19)16-11(18)21/h3,5,8H,1-2,4,6-7H2,(H,16,19,21)/t8-/m0/s1.
What are the key properties of 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 305.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 30605949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).