(4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

C16H21F3N4O4 — CID 175877336

IUPAC(4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)N2OCC[C@H]2c2cncnc2)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c1-14(3-5-15-6-4-14)13(19)18-12(2-7-20-18)11-8-16-10-17-9-11;3-2(4,5)1(6)7/h8-10,12,15H,2-7H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKeySDOAQUIKFYVHPS-YDALLXLXSA-N
MW390.36 g/mol
LogP1.70
Rot. Bonds2

About (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

(4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 175877336) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID175877336
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name(4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)N2OCC[C@H]2c2cncnc2)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c1-14(3-5-15-6-4-14)13(19)18-12(2-7-20-18)11-8-16-10-17-9-11;3-2(4,5)1(6)7/h8-10,12,15H,2-7H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKeySDOAQUIKFYVHPS-YDALLXLXSA-N
XLogP1.70
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 175877336) is (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is CC1(C(=O)N2OCC[C@H]2c2cncnc2)CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SDOAQUIKFYVHPS-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20N4O2.C2HF3O2/c1-14(3-5-15-6-4-14)13(19)18-12(2-7-20-18)11-8-16-10-17-9-11;3-2(4,5)1(6)7/h8-10,12,15H,2-7H2,1H3;(H,6,7)/t12-;/m0./s1.
What are the key properties of (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
(4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-4-yl)-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).