[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C31H42F3N3O2 — CID 69368009

IUPAC[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCCNC2CCCC2)c1C
InChIInChI=1S/C31H42F3N3O2/c1-23-24(2)29(39-22-6-5-16-35-28-7-3-4-8-28)14-11-25(23)15-17-36-18-20-37(21-19-36)30(38)26-9-12-27(13-10-26)31(32,33)34/h9-14,28,35H,3-8,15-22H2,1-2H3
InChIKeyFACLUWVYTIMJOK-UHFFFAOYSA-N
MW545.69 g/mol
LogP6.01
Rot. Bonds11

About [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 69368009) has the molecular formula C31H42F3N3O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID69368009
Molecular FormulaC31H42F3N3O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC Name[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCCNC2CCCC2)c1C
InChIInChI=1S/C31H42F3N3O2/c1-23-24(2)29(39-22-6-5-16-35-28-7-3-4-8-28)14-11-25(23)15-17-36-18-20-37(21-19-36)30(38)26-9-12-27(13-10-26)31(32,33)34/h9-14,28,35H,3-8,15-22H2,1-2H3
InChIKeyFACLUWVYTIMJOK-UHFFFAOYSA-N
XLogP6.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.01
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-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368186
[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11510678
[4-[1-[4-[2-(cyclobutylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69367657
[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69369009
[(9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58588971
[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-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91207442
2-cyclopentyl-N-(2-piperidin-1-ylethyl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46024581
[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53145435
[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053
[(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-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 69368009) is [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCCNC2CCCC2)c1C.
What is the InChIKey of [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FACLUWVYTIMJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N3O2/c1-23-24(2)29(39-22-6-5-16-35-28-7-3-4-8-28)14-11-25(23)15-17-36-18-20-37(21-19-36)30(38)26-9-12-27(13-10-26)31(32,33)34/h9-14,28,35H,3-8,15-22H2,1-2H3.
What are the key properties of [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 545.69 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69368009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).