6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one

C25H27F3N2O3 — CID 51001825

IUPAC6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one
SMILESCOc1ccc2occ(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1
InChIInChI=1S/C25H27F3N2O3/c1-32-21-8-9-23-22(16-21)24(31)18(17-33-23)5-2-3-10-29-11-13-30(14-12-29)20-7-4-6-19(15-20)25(26,27)28/h4,6-9,15-17H,2-3,5,10-14H2,1H3
InChIKeyDFCOBJYFUZVHPH-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.97
Rot. Bonds7

About 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one

6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one (PubChem CID 51001825) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one.

Molecular Properties

Compound Name6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one
PubChem CID51001825
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one
SMILESCOc1ccc2occ(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1
InChIInChI=1S/C25H27F3N2O3/c1-32-21-8-9-23-22(16-21)24(31)18(17-33-23)5-2-3-10-29-11-13-30(14-12-29)20-7-4-6-19(15-20)25(26,27)28/h4,6-9,15-17H,2-3,5,10-14H2,1H3
InChIKeyDFCOBJYFUZVHPH-UHFFFAOYSA-N
XLogP4.97
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.97
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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Related Compounds

3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one
CID 51000678
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one
CID 67758567
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 45260939
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058922
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one?
The IUPAC name of 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one (CID 51001825) is 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one.
What is the SMILES notation for 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one?
The canonical SMILES for 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one is COc1ccc2occ(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1.
What is the InChIKey of 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one?
The InChIKey is DFCOBJYFUZVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-32-21-8-9-23-22(16-21)24(31)18(17-33-23)5-2-3-10-29-11-13-30(14-12-29)20-7-4-6-19(15-20)25(26,27)28/h4,6-9,15-17H,2-3,5,10-14H2,1H3.
What are the key properties of 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one?
6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one has a molecular weight of 460.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one is sourced from PubChem (CID 51001825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).