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

C29H41F3N4O2 — CID 11504748

IUPAC[4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCNC(C)CN(C)C)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C29H41F3N4O2/c1-20(19-34(5)6)33-13-18-38-27-12-11-26(21(2)22(27)3)23(4)35-14-16-36(17-15-35)28(37)24-7-9-25(10-8-24)29(30,31)32/h7-12,20,23,33H,13-19H2,1-6H3
InChIKeyHOEWBGXWBKLGOR-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.76
Rot. Bonds10

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

[4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11504748) has the molecular formula C29H41F3N4O2 and a molecular weight of 534.67 g/mol. Its IUPAC name is [4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11504748
Molecular FormulaC29H41F3N4O2
Molecular Weight534.67 g/mol
Exact Mass534.32
IUPAC Name[4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCNC(C)CN(C)C)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C29H41F3N4O2/c1-20(19-34(5)6)33-13-18-38-27-12-11-26(21(2)22(27)3)23(4)35-14-16-36(17-15-35)28(37)24-7-9-25(10-8-24)29(30,31)32/h7-12,20,23,33H,13-19H2,1-6H3
InChIKeyHOEWBGXWBKLGOR-UHFFFAOYSA-N
XLogP4.76
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.76
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-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11504748) is [4-[1-[4-[2-[1-(dimethylamino)propan-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-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCNC(C)CN(C)C)ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of [4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HOEWBGXWBKLGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N4O2/c1-20(19-34(5)6)33-13-18-38-27-12-11-26(21(2)22(27)3)23(4)35-14-16-36(17-15-35)28(37)24-7-9-25(10-8-24)29(30,31)32/h7-12,20,23,33H,13-19H2,1-6H3.
What are the key properties of [4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 534.67 g/mol, XLogP of 4.76, 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-(dimethylamino)propan-2-ylamino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11504748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).