[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H40F3N3O2 — CID 91207442

IUPAC[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCCCNCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C29H40F3N3O2/c1-5-6-7-14-33-15-20-37-27-13-12-26(21(2)22(27)3)23(4)34-16-18-35(19-17-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,23,33H,5-7,14-20H2,1-4H3
InChIKeyLTXNKOVCVKHGNC-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.00
Rot. Bonds11

About [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 91207442) has the molecular formula C29H40F3N3O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID91207442
Molecular FormulaC29H40F3N3O2
Molecular Weight519.65 g/mol
Exact Mass519.31
IUPAC Name[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCCCNCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C29H40F3N3O2/c1-5-6-7-14-33-15-20-37-27-13-12-26(21(2)22(27)3)23(4)34-16-18-35(19-17-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,23,33H,5-7,14-20H2,1-4H3
InChIKeyLTXNKOVCVKHGNC-UHFFFAOYSA-N
XLogP6.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.00
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-[1-[4-[2-(cyclobutylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69367657
(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone
CID 11540084
(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone
CID 11591292
[(1R,4R)-5-[(1S)-1-[4-[2-(2-methoxyethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58589079
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58589258
[4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368186
[(9aS)-6-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58589124
[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11510678
N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide
CID 143169382
[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368009
[(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90826895
2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde
CID 143169238

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 91207442) is [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCCCNCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is LTXNKOVCVKHGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N3O2/c1-5-6-7-14-33-15-20-37-27-13-12-26(21(2)22(27)3)23(4)34-16-18-35(19-17-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,23,33H,5-7,14-20H2,1-4H3.
What are the key properties of [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 519.65 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91207442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).