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

C21H33F3N6O5S — CID 130310359

IUPAC1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C21H33F3N6O5S/c1-15(21(22,23)24)35-20(31)30-11-4-6-17(27-36(32,33)28(2)3)18(30)14-34-16-7-12-29(13-8-16)19-25-9-5-10-26-19/h5,9-10,15-18,27H,4,6-8,11-14H2,1-3H3/t15?,17-,18-/m0/s1
InChIKeySXWILNQSEXQDEO-BEEDKBRMSA-N
MW538.59 g/mol
LogP1.78
Rot. Bonds8

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

1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310359) has the molecular formula C21H33F3N6O5S and a molecular weight of 538.59 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310359
Molecular FormulaC21H33F3N6O5S
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C21H33F3N6O5S/c1-15(21(22,23)24)35-20(31)30-11-4-6-17(27-36(32,33)28(2)3)18(30)14-34-16-7-12-29(13-8-16)19-25-9-5-10-26-19/h5,9-10,15-18,27H,4,6-8,11-14H2,1-3H3/t15?,17-,18-/m0/s1
InChIKeySXWILNQSEXQDEO-BEEDKBRMSA-N
XLogP1.78
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 51.78
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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310359) is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(OC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is SXWILNQSEXQDEO-BEEDKBRMSA-N. The full InChI is InChI=1S/C21H33F3N6O5S/c1-15(21(22,23)24)35-20(31)30-11-4-6-17(27-36(32,33)28(2)3)18(30)14-34-16-7-12-29(13-8-16)19-25-9-5-10-26-19/h5,9-10,15-18,27H,4,6-8,11-14H2,1-3H3/t15?,17-,18-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 538.59 g/mol, XLogP of 1.78, 8 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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).