[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C24H30F3N3O2 — CID 11510678

IUPAC[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCN)c1C
InChIInChI=1S/C24H30F3N3O2/c1-17-18(2)22(32-15-3-10-28)9-6-20(17)16-29-11-13-30(14-12-29)23(31)19-4-7-21(8-5-19)24(25,26)27/h4-9H,3,10-16,28H2,1-2H3
InChIKeyYDCHUSXFCXFHNF-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.01
Rot. Bonds7

About [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11510678) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11510678
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCN)c1C
InChIInChI=1S/C24H30F3N3O2/c1-17-18(2)22(32-15-3-10-28)9-6-20(17)16-29-11-13-30(14-12-29)23(31)19-4-7-21(8-5-19)24(25,26)27/h4-9H,3,10-16,28H2,1-2H3
InChIKeyYDCHUSXFCXFHNF-UHFFFAOYSA-N
XLogP4.01
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368009
[4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368186
[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69369009
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91207442
[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053
[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 76824755
[4-[1-[4-[2-(cyclobutylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69367657

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11510678) is [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCN)c1C.
What is the InChIKey of [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YDCHUSXFCXFHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-17-18(2)22(32-15-3-10-28)9-6-20(17)16-29-11-13-30(14-12-29)23(31)19-4-7-21(8-5-19)24(25,26)27/h4-9H,3,10-16,28H2,1-2H3.
What are the key properties of [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 449.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11510678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).