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

C20H31F3N6O5S — CID 130310358

IUPAC2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31F3N6O5S/c1-27(2)35(31,32)26-16-5-3-10-29(19(30)34-14-20(21,22)23)17(16)13-33-15-6-11-28(12-7-15)18-24-8-4-9-25-18/h4,8-9,15-17,26H,3,5-7,10-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyJGZPMEOQRGKCIA-IRXDYDNUSA-N
MW524.57 g/mol
LogP1.39
Rot. Bonds8

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

2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310358) has the molecular formula C20H31F3N6O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310358
Molecular FormulaC20H31F3N6O5S
Molecular Weight524.57 g/mol
Exact Mass524.20
IUPAC Name2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)(F)F)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31F3N6O5S/c1-27(2)35(31,32)26-16-5-3-10-29(19(30)34-14-20(21,22)23)17(16)13-33-15-6-11-28(12-7-15)18-24-8-4-9-25-18/h4,8-9,15-17,26H,3,5-7,10-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyJGZPMEOQRGKCIA-IRXDYDNUSA-N
XLogP1.39
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.39
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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310358) is 2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CN(C)S(=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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is JGZPMEOQRGKCIA-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31F3N6O5S/c1-27(2)35(31,32)26-16-5-3-10-29(19(30)34-14-20(21,22)23)17(16)13-33-15-6-11-28(12-7-15)18-24-8-4-9-25-18/h4,8-9,15-17,26H,3,5-7,10-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 1.39, 8 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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).