ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate

C29H33F3N4O2 — CID 11533800

IUPACethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C29H33F3N4O2/c1-2-38-28(37)23-10-8-22(9-11-23)24-12-14-34-27(20-24)33-13-3-4-15-35-16-18-36(19-17-35)26-7-5-6-25(21-26)29(30,31)32/h5-12,14,20-21H,2-4,13,15-19H2,1H3,(H,33,34)
InChIKeyNNGCXBNCIAZOJD-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.96
Rot. Bonds10

About ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate

ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate (PubChem CID 11533800) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate
PubChem CID11533800
Molecular FormulaC29H33F3N4O2
Molecular Weight526.60 g/mol
Exact Mass526.26
IUPAC Nameethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C29H33F3N4O2/c1-2-38-28(37)23-10-8-22(9-11-23)24-12-14-34-27(20-24)33-13-3-4-15-35-16-18-36(19-17-35)26-7-5-6-25(21-26)29(30,31)32/h5-12,14,20-21H,2-4,13,15-19H2,1H3,(H,33,34)
InChIKeyNNGCXBNCIAZOJD-UHFFFAOYSA-N
XLogP5.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate (CID 11533800) is ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate?
The InChIKey is NNGCXBNCIAZOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c1-2-38-28(37)23-10-8-22(9-11-23)24-12-14-34-27(20-24)33-13-3-4-15-35-16-18-36(19-17-35)26-7-5-6-25(21-26)29(30,31)32/h5-12,14,20-21H,2-4,13,15-19H2,1H3,(H,33,34).
What are the key properties of ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate?
ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate has a molecular weight of 526.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoate is sourced from PubChem (CID 11533800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).