[(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C26H36F3N3O5S — CID 11599351

IUPAC[(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H36F3N3O5S/c27-26(28,29)20-6-8-23(9-7-20)38(34,35)32-22(16-36-18-24(32)19-4-5-19)17-37-25(33)31-14-10-21(11-15-31)30-12-2-1-3-13-30/h6-9,19,21-22,24H,1-5,10-18H2/t22-,24+/m1/s1
InChIKeyQIFFNWKUGDZLJC-VWNXMTODSA-N
MW559.65 g/mol
LogP3.96
Rot. Bonds6

About [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 11599351) has the molecular formula C26H36F3N3O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID11599351
Molecular FormulaC26H36F3N3O5S
Molecular Weight559.65 g/mol
Exact Mass559.23
IUPAC Name[(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H36F3N3O5S/c27-26(28,29)20-6-8-23(9-7-20)38(34,35)32-22(16-36-18-24(32)19-4-5-19)17-37-25(33)31-14-10-21(11-15-31)30-12-2-1-3-13-30/h6-9,19,21-22,24H,1-5,10-18H2/t22-,24+/m1/s1
InChIKeyQIFFNWKUGDZLJC-VWNXMTODSA-N
XLogP3.96
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 11599351) is [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OC[C@H]1COC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is QIFFNWKUGDZLJC-VWNXMTODSA-N. The full InChI is InChI=1S/C26H36F3N3O5S/c27-26(28,29)20-6-8-23(9-7-20)38(34,35)32-22(16-36-18-24(32)19-4-5-19)17-37-25(33)31-14-10-21(11-15-31)30-12-2-1-3-13-30/h6-9,19,21-22,24H,1-5,10-18H2/t22-,24+/m1/s1.
What are the key properties of [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 11599351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).