6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H28F3N5O6 — CID 175877384

IUPAC6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cc(N2CCC(C(=O)N3OCCC3C3CCCOC3)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O4.C2HF3O2/c20-18(25)15-10-17(22-12-21-15)23-6-3-13(4-7-23)19(26)24-16(5-9-28-24)14-2-1-8-27-11-14;3-2(4,5)1(6)7/h10,12-14,16H,1-9,11H2,(H2,20,25);(H,6,7)
InChIKeyZJPVHBOUMGJYLD-UHFFFAOYSA-N
MW503.48 g/mol
LogP1.38
Rot. Bonds4

About 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175877384) has the molecular formula C21H28F3N5O6 and a molecular weight of 503.48 g/mol. Its IUPAC name is 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175877384
Molecular FormulaC21H28F3N5O6
Molecular Weight503.48 g/mol
Exact Mass503.20
IUPAC Name6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cc(N2CCC(C(=O)N3OCCC3C3CCCOC3)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O4.C2HF3O2/c20-18(25)15-10-17(22-12-21-15)23-6-3-13(4-7-23)19(26)24-16(5-9-28-24)14-2-1-8-27-11-14;3-2(4,5)1(6)7/h10,12-14,16H,1-9,11H2,(H2,20,25);(H,6,7)
InChIKeyZJPVHBOUMGJYLD-UHFFFAOYSA-N
XLogP1.38
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828842
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832684
[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155869215
6-[4-[3-(Oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 162376564
2-[4-[3-(Oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 162376645

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 175877384) is 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cc(N2CCC(C(=O)N3OCCC3C3CCCOC3)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJPVHBOUMGJYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4.C2HF3O2/c20-18(25)15-10-17(22-12-21-15)23-6-3-13(4-7-23)19(26)24-16(5-9-28-24)14-2-1-8-27-11-14;3-2(4,5)1(6)7/h10,12-14,16H,1-9,11H2,(H2,20,25);(H,6,7).
What are the key properties of 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.48 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).