2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride

C31H40Cl2F3N3O2S — CID 15953061

IUPAC2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(C)(C)C(=O)N1CCN(Cc2ccc(OCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1.Cl.Cl
InChIInChI=1S/C31H38F3N3O2S.2ClH/c1-30(2,3)29(38)37-17-15-36(16-18-37)22-23-7-10-25(11-8-23)39-19-5-4-6-20-40-28-13-14-35-27-21-24(31(32,33)34)9-12-26(27)28;;/h7-14,21H,4-6,15-20,22H2,1-3H3;2*1H
InChIKeyDWPPERKOGCMMGI-UHFFFAOYSA-N
MW646.65 g/mol
LogP8.13
Rot. Bonds10

About 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride

2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 15953061) has the molecular formula C31H40Cl2F3N3O2S and a molecular weight of 646.65 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID15953061
Molecular FormulaC31H40Cl2F3N3O2S
Molecular Weight646.65 g/mol
Exact Mass645.22
IUPAC Name2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(C)(C)C(=O)N1CCN(Cc2ccc(OCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1.Cl.Cl
InChIInChI=1S/C31H38F3N3O2S.2ClH/c1-30(2,3)29(38)37-17-15-36(16-18-37)22-23-7-10-25(11-8-23)39-19-5-4-6-20-40-28-13-14-35-27-21-24(31(32,33)34)9-12-26(27)28;;/h7-14,21H,4-6,15-20,22H2,1-3H3;2*1H
InChIKeyDWPPERKOGCMMGI-UHFFFAOYSA-N
XLogP8.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 15953061) is 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride is CC(C)(C)C(=O)N1CCN(Cc2ccc(OCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1.Cl.Cl.
What is the InChIKey of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is DWPPERKOGCMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O2S.2ClH/c1-30(2,3)29(38)37-17-15-36(16-18-37)22-23-7-10-25(11-8-23)39-19-5-4-6-20-40-28-13-14-35-27-21-24(31(32,33)34)9-12-26(27)28;;/h7-14,21H,4-6,15-20,22H2,1-3H3;2*1H.
What are the key properties of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 646.65 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 15953061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).