1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

C20H30F3N5O5S — CID 130310355

IUPAC1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C20H30F3N5O5S/c1-14(20(21,22)23)33-19(29)28-10-3-5-16(26-34(2,30)31)17(28)13-32-15-6-11-27(12-7-15)18-24-8-4-9-25-18/h4,8-9,14-17,26H,3,5-7,10-13H2,1-2H3/t14?,16-,17-/m0/s1
InChIKeyVGIILYNOQRNELS-HGVHAKBWSA-N
MW509.55 g/mol
LogP1.93
Rot. Bonds7

About 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310355) has the molecular formula C20H30F3N5O5S and a molecular weight of 509.55 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310355
Molecular FormulaC20H30F3N5O5S
Molecular Weight509.55 g/mol
Exact Mass509.19
IUPAC Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C20H30F3N5O5S/c1-14(20(21,22)23)33-19(29)28-10-3-5-16(26-34(2,30)31)17(28)13-32-15-6-11-27(12-7-15)18-24-8-4-9-25-18/h4,8-9,14-17,26H,3,5-7,10-13H2,1-2H3/t14?,16-,17-/m0/s1
InChIKeyVGIILYNOQRNELS-HGVHAKBWSA-N
XLogP1.93
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310355) is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is VGIILYNOQRNELS-HGVHAKBWSA-N. The full InChI is InChI=1S/C20H30F3N5O5S/c1-14(20(21,22)23)33-19(29)28-10-3-5-16(26-34(2,30)31)17(28)13-32-15-6-11-27(12-7-15)18-24-8-4-9-25-18/h4,8-9,14-17,26H,3,5-7,10-13H2,1-2H3/t14?,16-,17-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).