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

C22H32F3N5O5S — CID 130310398

IUPAC1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](NS(=O)(=O)C2CC2)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C22H32F3N5O5S/c1-15(22(23,24)25)35-21(31)30-11-2-4-18(28-36(32,33)17-5-6-17)19(30)14-34-16-7-12-29(13-8-16)20-26-9-3-10-27-20/h3,9-10,15-19,28H,2,4-8,11-14H2,1H3/t15?,18-,19-/m0/s1
InChIKeyVVVKNZDUXPGDTB-IROOXBOJSA-N
MW535.59 g/mol
LogP2.46
Rot. Bonds8

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

1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310398) has the molecular formula C22H32F3N5O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310398
Molecular FormulaC22H32F3N5O5S
Molecular Weight535.59 g/mol
Exact Mass535.21
IUPAC Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](NS(=O)(=O)C2CC2)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C22H32F3N5O5S/c1-15(22(23,24)25)35-21(31)30-11-2-4-18(28-36(32,33)17-5-6-17)19(30)14-34-16-7-12-29(13-8-16)20-26-9-3-10-27-20/h3,9-10,15-19,28H,2,4-8,11-14H2,1H3/t15?,18-,19-/m0/s1
InChIKeyVVVKNZDUXPGDTB-IROOXBOJSA-N
XLogP2.46
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.46
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-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310398) is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-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-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(OC(=O)N1CCC[C@H](NS(=O)(=O)C2CC2)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is VVVKNZDUXPGDTB-IROOXBOJSA-N. The full InChI is InChI=1S/C22H32F3N5O5S/c1-15(22(23,24)25)35-21(31)30-11-2-4-18(28-36(32,33)17-5-6-17)19(30)14-34-16-7-12-29(13-8-16)20-26-9-3-10-27-20/h3,9-10,15-19,28H,2,4-8,11-14H2,1H3/t15?,18-,19-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl (2R,3S)-3-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 535.59 g/mol, XLogP of 2.46, 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-(cyclopropylsulfonylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).