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

C20H27F6N5O5S — CID 130310357

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27F6N5O5S/c1-37(33,34)29-14-4-2-9-31(18(32)36-16(19(21,22)23)20(24,25)26)15(14)12-35-13-5-10-30(11-6-13)17-27-7-3-8-28-17/h3,7-8,13-16,29H,2,4-6,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyFCIPPKZKHNQRFT-GJZGRUSLSA-N
MW563.52 g/mol
LogP2.47
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310357) has the molecular formula C20H27F6N5O5S and a molecular weight of 563.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310357
Molecular FormulaC20H27F6N5O5S
Molecular Weight563.52 g/mol
Exact Mass563.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27F6N5O5S/c1-37(33,34)29-14-4-2-9-31(18(32)36-16(19(21,22)23)20(24,25)26)15(14)12-35-13-5-10-30(11-6-13)17-27-7-3-8-28-17/h3,7-8,13-16,29H,2,4-6,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyFCIPPKZKHNQRFT-GJZGRUSLSA-N
XLogP2.47
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310357) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (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)OC(C(F)(F)F)C(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is FCIPPKZKHNQRFT-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27F6N5O5S/c1-37(33,34)29-14-4-2-9-31(18(32)36-16(19(21,22)23)20(24,25)26)15(14)12-35-13-5-10-30(11-6-13)17-27-7-3-8-28-17/h3,7-8,13-16,29H,2,4-6,9-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 563.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).