[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

C34H40Cl2F3N3O3 — CID 69421234

IUPAC[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CC#CCN3CCOCC3(C)C)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C34H38F3N3O3.2ClH/c1-33(2)24-43-17-16-39(33)13-7-6-12-38-14-15-40(32(41)28-20-29(34(35,36)37)22-31(21-28)42-3)30(23-38)19-25-10-11-26-8-4-5-9-27(26)18-25;;/h4-5,8-11,18,20-22,30H,12-17,19,23-24H2,1-3H3;2*1H/t30-;;/m1../s1
InChIKeyJCQAEZZFPXXXRE-ZHXNKHNVSA-N
MW666.61 g/mol
LogP6.19
Rot. Bonds6

About [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 69421234) has the molecular formula C34H40Cl2F3N3O3 and a molecular weight of 666.61 g/mol. Its IUPAC name is [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID69421234
Molecular FormulaC34H40Cl2F3N3O3
Molecular Weight666.61 g/mol
Exact Mass665.24
IUPAC Name[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CC#CCN3CCOCC3(C)C)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C34H38F3N3O3.2ClH/c1-33(2)24-43-17-16-39(33)13-7-6-12-38-14-15-40(32(41)28-20-29(34(35,36)37)22-31(21-28)42-3)30(23-38)19-25-10-11-26-8-4-5-9-27(26)18-25;;/h4-5,8-11,18,20-22,30H,12-17,19,23-24H2,1-3H3;2*1H/t30-;;/m1../s1
InChIKeyJCQAEZZFPXXXRE-ZHXNKHNVSA-N
XLogP6.19
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 69421234) is [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCN(CC#CCN3CCOCC3(C)C)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is JCQAEZZFPXXXRE-ZHXNKHNVSA-N. The full InChI is InChI=1S/C34H38F3N3O3.2ClH/c1-33(2)24-43-17-16-39(33)13-7-6-12-38-14-15-40(32(41)28-20-29(34(35,36)37)22-31(21-28)42-3)30(23-38)19-25-10-11-26-8-4-5-9-27(26)18-25;;/h4-5,8-11,18,20-22,30H,12-17,19,23-24H2,1-3H3;2*1H/t30-;;/m1../s1.
What are the key properties of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 666.61 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 69421234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).