[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C32H36Cl2F6N4O2 — CID 173258776

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=CCNN2CCOCC2)C[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C32H34F6N4O2.2ClH/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(43)42-12-11-40(10-4-3-9-39-41-13-15-44-16-14-41)22-29(42)18-23-7-8-24-5-1-2-6-25(24)17-23;;/h1-8,17,19-21,29,39H,9-16,18,22H2;2*1H/t29-;;/m1../s1
InChIKeyUHFPVYWYXQUHNO-SYXKTQFYSA-N
MW693.56 g/mol
LogP6.48
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 173258776) has the molecular formula C32H36Cl2F6N4O2 and a molecular weight of 693.56 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID173258776
Molecular FormulaC32H36Cl2F6N4O2
Molecular Weight693.56 g/mol
Exact Mass692.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=CCNN2CCOCC2)C[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C32H34F6N4O2.2ClH/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(43)42-12-11-40(10-4-3-9-39-41-13-15-44-16-14-41)22-29(42)18-23-7-8-24-5-1-2-6-25(24)17-23;;/h1-8,17,19-21,29,39H,9-16,18,22H2;2*1H/t29-;;/m1../s1
InChIKeyUHFPVYWYXQUHNO-SYXKTQFYSA-N
XLogP6.48
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 173258776) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=CCNN2CCOCC2)C[C@H]1Cc1ccc2ccccc2c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is UHFPVYWYXQUHNO-SYXKTQFYSA-N. The full InChI is InChI=1S/C32H34F6N4O2.2ClH/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(43)42-12-11-40(10-4-3-9-39-41-13-15-44-16-14-41)22-29(42)18-23-7-8-24-5-1-2-6-25(24)17-23;;/h1-8,17,19-21,29,39H,9-16,18,22H2;2*1H/t29-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 693.56 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 173258776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).