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

C30H32F9NO2 — CID 76697439

IUPACethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN(C(CCC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H32F9NO2/c1-4-42-27(41)16-19-13-14-40(26(15-19)20-6-8-21(9-7-20)28(31,32)33)25(12-5-18(2)3)23-17-22(29(34,35)36)10-11-24(23)30(37,38)39/h6-11,16-18,25-26H,4-5,12-15H2,1-3H3
InChIKeyNYSDETKCZIAXHO-UHFFFAOYSA-N
MW609.57 g/mol
LogP9.55
Rot. Bonds8

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

ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate (PubChem CID 76697439) has the molecular formula C30H32F9NO2 and a molecular weight of 609.57 g/mol. Its IUPAC name is ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
PubChem CID76697439
Molecular FormulaC30H32F9NO2
Molecular Weight609.57 g/mol
Exact Mass609.23
IUPAC Nameethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN(C(CCC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H32F9NO2/c1-4-42-27(41)16-19-13-14-40(26(15-19)20-6-8-21(9-7-20)28(31,32)33)25(12-5-18(2)3)23-17-22(29(34,35)36)10-11-24(23)30(37,38)39/h6-11,16-18,25-26H,4-5,12-15H2,1-3H3
InChIKeyNYSDETKCZIAXHO-UHFFFAOYSA-N
XLogP9.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 59.55
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]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate (CID 76697439) is ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate is CCOC(=O)C=C1CCN(C(CCC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The InChIKey is NYSDETKCZIAXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F9NO2/c1-4-42-27(41)16-19-13-14-40(26(15-19)20-6-8-21(9-7-20)28(31,32)33)25(12-5-18(2)3)23-17-22(29(34,35)36)10-11-24(23)30(37,38)39/h6-11,16-18,25-26H,4-5,12-15H2,1-3H3.
What are the key properties of ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
ethyl 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate has a molecular weight of 609.57 g/mol, XLogP of 9.55, 8 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]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate is sourced from PubChem (CID 76697439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).