4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride

C52H61F13N8O6 — CID 159031897

IUPAC4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)NNC(=O)OC(C)(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.F.[H][3H]
InChIInChI=1S/C28H34F6N4O4.C24H24F6N4O2.FH.H2/c1-17(18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)41-16-26(19-8-6-5-7-9-19)11-10-22(15-35-26)36-23(39)37-38-24(40)42-25(2,3)4;1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-13-22(17-5-3-2-4-6-17)8-7-20(12-31-22)34-14-32-33-21(34)35;;/h5-9,12-14,17,22,35H,10-11,15-16H2,1-4H3,(H,38,40)(H2,36,37,39);2-6,9-11,14-15,20,31H,7-8,12-13H2,1H3,(H,33,35);2*1H/t17-,22+,26-;15-,20+,22-;;/m11../s1/i;;;1+2
InChIKeyJUZIGSVCLIZLTJ-VETJXYOISA-N
MW1143.09 g/mol
LogP11.79
Rot. Bonds12

About 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride (PubChem CID 159031897) has the molecular formula C52H61F13N8O6 and a molecular weight of 1143.09 g/mol. Its IUPAC name is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride.

Molecular Properties

Compound Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride
PubChem CID159031897
Molecular FormulaC52H61F13N8O6
Molecular Weight1143.09 g/mol
Exact Mass1142.46
IUPAC Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)NNC(=O)OC(C)(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.F.[H][3H]
InChIInChI=1S/C28H34F6N4O4.C24H24F6N4O2.FH.H2/c1-17(18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)41-16-26(19-8-6-5-7-9-19)11-10-22(15-35-26)36-23(39)37-38-24(40)42-25(2,3)4;1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-13-22(17-5-3-2-4-6-17)8-7-20(12-31-22)34-14-32-33-21(34)35;;/h5-9,12-14,17,22,35H,10-11,15-16H2,1-4H3,(H,38,40)(H2,36,37,39);2-6,9-11,14-15,20,31H,7-8,12-13H2,1H3,(H,33,35);2*1H/t17-,22+,26-;15-,20+,22-;;/m11../s1/i;;;1+2
InChIKeyJUZIGSVCLIZLTJ-VETJXYOISA-N
XLogP11.79
TPSA172.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.09
LogP ≤ 511.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride?
The IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride (CID 159031897) is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride.
What is the SMILES notation for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride?
The canonical SMILES for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)NNC(=O)OC(C)(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.F.[H][3H].
What is the InChIKey of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride?
The InChIKey is JUZIGSVCLIZLTJ-VETJXYOISA-N. The full InChI is InChI=1S/C28H34F6N4O4.C24H24F6N4O2.FH.H2/c1-17(18-12-20(27(29,30)31)14-21(13-18)28(32,33)34)41-16-26(19-8-6-5-7-9-19)11-10-22(15-35-26)36-23(39)37-38-24(40)42-25(2,3)4;1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-13-22(17-5-3-2-4-6-17)8-7-20(12-31-22)34-14-32-33-21(34)35;;/h5-9,12-14,17,22,35H,10-11,15-16H2,1-4H3,(H,38,40)(H2,36,37,39);2-6,9-11,14-15,20,31H,7-8,12-13H2,1H3,(H,33,35);2*1H/t17-,22+,26-;15-,20+,22-;;/m11../s1/i;;;1+2.
What are the key properties of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride?
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride has a molecular weight of 1143.09 g/mol, XLogP of 11.79, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride is sourced from PubChem (CID 159031897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).