[4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H38F3N3O3 — CID 11533734

IUPAC[4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOCC(C)NCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C28H38F3N3O3/c1-19(18-36-5)32-12-17-37-26-11-10-25(20(2)21(26)3)22(4)33-13-15-34(16-14-33)27(35)23-6-8-24(9-7-23)28(29,30)31/h6-11,19,22,32H,12-18H2,1-5H3
InChIKeyADPLAQQKPPEMQF-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.84
Rot. Bonds10

About [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11533734) has the molecular formula C28H38F3N3O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11533734
Molecular FormulaC28H38F3N3O3
Molecular Weight521.62 g/mol
Exact Mass521.29
IUPAC Name[4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOCC(C)NCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C28H38F3N3O3/c1-19(18-36-5)32-12-17-37-26-11-10-25(20(2)21(26)3)22(4)33-13-15-34(16-14-33)27(35)23-6-8-24(9-7-23)28(29,30)31/h6-11,19,22,32H,12-18H2,1-5H3
InChIKeyADPLAQQKPPEMQF-UHFFFAOYSA-N
XLogP4.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
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 [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11533734) is [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COCC(C)NCCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ADPLAQQKPPEMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O3/c1-19(18-36-5)32-12-17-37-26-11-10-25(20(2)21(26)3)22(4)33-13-15-34(16-14-33)27(35)23-6-8-24(9-7-23)28(29,30)31/h6-11,19,22,32H,12-18H2,1-5H3.
What are the key properties of [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 521.62 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-(1-methoxypropan-2-ylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11533734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).