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

C21H30F3N5O5S — CID 130310394

IUPAC2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC[C@H](NS(=O)(=O)C2CC2)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30F3N5O5S/c22-21(23,24)14-34-20(30)29-10-1-3-17(27-35(31,32)16-4-5-16)18(29)13-33-15-6-11-28(12-7-15)19-25-8-2-9-26-19/h2,8-9,15-18,27H,1,3-7,10-14H2/t17-,18-/m0/s1
InChIKeyXUTDZCBPBXGAEP-ROUUACIJSA-N
MW521.56 g/mol
LogP2.08
Rot. Bonds8

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

2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310394) has the molecular formula C21H30F3N5O5S and a molecular weight of 521.56 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310394
Molecular FormulaC21H30F3N5O5S
Molecular Weight521.56 g/mol
Exact Mass521.19
IUPAC Name2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC[C@H](NS(=O)(=O)C2CC2)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30F3N5O5S/c22-21(23,24)14-34-20(30)29-10-1-3-17(27-35(31,32)16-4-5-16)18(29)13-33-15-6-11-28(12-7-15)19-25-8-2-9-26-19/h2,8-9,15-18,27H,1,3-7,10-14H2/t17-,18-/m0/s1
InChIKeyXUTDZCBPBXGAEP-ROUUACIJSA-N
XLogP2.08
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 52.08
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-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310394) is 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCC[C@H](NS(=O)(=O)C2CC2)[C@@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is XUTDZCBPBXGAEP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30F3N5O5S/c22-21(23,24)14-34-20(30)29-10-1-3-17(27-35(31,32)16-4-5-16)18(29)13-33-15-6-11-28(12-7-15)19-25-8-2-9-26-19/h2,8-9,15-18,27H,1,3-7,10-14H2/t17-,18-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 521.56 g/mol, XLogP of 2.08, 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-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).