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

C19H28F3N5O5S — CID 130310330

IUPAC2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H28F3N5O5S/c1-33(29,30)25-15-4-2-9-27(18(28)32-13-19(20,21)22)16(15)12-31-14-5-10-26(11-6-14)17-23-7-3-8-24-17/h3,7-8,14-16,25H,2,4-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKeyJKZPMOHVVITSLR-HOTGVXAUSA-N
MW495.52 g/mol
LogP1.54
Rot. Bonds7

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

2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310330) has the molecular formula C19H28F3N5O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310330
Molecular FormulaC19H28F3N5O5S
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H28F3N5O5S/c1-33(29,30)25-15-4-2-9-27(18(28)32-13-19(20,21)22)16(15)12-31-14-5-10-26(11-6-14)17-23-7-3-8-24-17/h3,7-8,14-16,25H,2,4-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKeyJKZPMOHVVITSLR-HOTGVXAUSA-N
XLogP1.54
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310330) is 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CS(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is JKZPMOHVVITSLR-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28F3N5O5S/c1-33(29,30)25-15-4-2-9-27(18(28)32-13-19(20,21)22)16(15)12-31-14-5-10-26(11-6-14)17-23-7-3-8-24-17/h3,7-8,14-16,25H,2,4-6,9-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).