[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride

C32H35Cl2F6N3OS — CID 86584242

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=C/CN2CCSCC2)C[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C32H33F6N3OS.2ClH/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(42)41-12-11-40(10-4-3-9-39-13-15-43-16-14-39)22-29(41)18-23-7-8-24-5-1-2-6-25(24)17-23;;/h1-8,17,19-21,29H,9-16,18,22H2;2*1H/b4-3+;;/t29-;;/m1../s1
InChIKeyBKMOEIWLNXEKNG-HBSFFLSWSA-N
MW694.61 g/mol
LogP7.70
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 86584242) has the molecular formula C32H35Cl2F6N3OS and a molecular weight of 694.61 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID86584242
Molecular FormulaC32H35Cl2F6N3OS
Molecular Weight694.61 g/mol
Exact Mass693.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=C/CN2CCSCC2)C[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C32H33F6N3OS.2ClH/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(42)41-12-11-40(10-4-3-9-39-13-15-43-16-14-39)22-29(41)18-23-7-8-24-5-1-2-6-25(24)17-23;;/h1-8,17,19-21,29H,9-16,18,22H2;2*1H/b4-3+;;/t29-;;/m1../s1
InChIKeyBKMOEIWLNXEKNG-HBSFFLSWSA-N
XLogP7.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.61
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride (CID 86584242) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=C/CN2CCSCC2)C[C@H]1Cc1ccc2ccccc2c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is BKMOEIWLNXEKNG-HBSFFLSWSA-N. The full InChI is InChI=1S/C32H33F6N3OS.2ClH/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(42)41-12-11-40(10-4-3-9-39-13-15-43-16-14-39)22-29(41)18-23-7-8-24-5-1-2-6-25(24)17-23;;/h1-8,17,19-21,29H,9-16,18,22H2;2*1H/b4-3+;;/t29-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 694.61 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 86584242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).