ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate

C28H28F9NO2 — CID 76697422

IUPACethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(=CC(=O)OCC)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F9NO2/c1-3-5-23(21-16-20(27(32,33)34)10-11-22(21)28(35,36)37)38-13-12-17(15-25(39)40-4-2)14-24(38)18-6-8-19(9-7-18)26(29,30)31/h6-11,15-16,23-24H,3-5,12-14H2,1-2H3
InChIKeyJPZQUWFZHYKDTI-UHFFFAOYSA-N
MW581.52 g/mol
LogP8.91
Rot. Bonds7

About ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate

ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate (PubChem CID 76697422) has the molecular formula C28H28F9NO2 and a molecular weight of 581.52 g/mol. Its IUPAC name is ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
PubChem CID76697422
Molecular FormulaC28H28F9NO2
Molecular Weight581.52 g/mol
Exact Mass581.20
IUPAC Nameethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(=CC(=O)OCC)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F9NO2/c1-3-5-23(21-16-20(27(32,33)34)10-11-22(21)28(35,36)37)38-13-12-17(15-25(39)40-4-2)14-24(38)18-6-8-19(9-7-18)26(29,30)31/h6-11,15-16,23-24H,3-5,12-14H2,1-2H3
InChIKeyJPZQUWFZHYKDTI-UHFFFAOYSA-N
XLogP8.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate (CID 76697422) is ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate is CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(=CC(=O)OCC)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The InChIKey is JPZQUWFZHYKDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F9NO2/c1-3-5-23(21-16-20(27(32,33)34)10-11-22(21)28(35,36)37)38-13-12-17(15-25(39)40-4-2)14-24(38)18-6-8-19(9-7-18)26(29,30)31/h6-11,15-16,23-24H,3-5,12-14H2,1-2H3.
What are the key properties of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate has a molecular weight of 581.52 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate is sourced from PubChem (CID 76697422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).