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

C26H24F9NO2 — CID 91024482

IUPACethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN([C@@H](C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H24F9NO2/c1-3-38-23(37)13-16-10-11-36(22(12-16)17-4-6-18(7-5-17)24(27,28)29)15(2)20-14-19(25(30,31)32)8-9-21(20)26(33,34)35/h4-9,13-15,22H,3,10-12H2,1-2H3/t15-,22-/m0/s1
InChIKeyKSAOEKWVYBRVIS-NYHFZMIOSA-N
MW553.47 g/mol
LogP8.13
Rot. Bonds5

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

ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate (PubChem CID 91024482) has the molecular formula C26H24F9NO2 and a molecular weight of 553.47 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
PubChem CID91024482
Molecular FormulaC26H24F9NO2
Molecular Weight553.47 g/mol
Exact Mass553.17
IUPAC Nameethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN([C@@H](C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H24F9NO2/c1-3-38-23(37)13-16-10-11-36(22(12-16)17-4-6-18(7-5-17)24(27,28)29)15(2)20-14-19(25(30,31)32)8-9-21(20)26(33,34)35/h4-9,13-15,22H,3,10-12H2,1-2H3/t15-,22-/m0/s1
InChIKeyKSAOEKWVYBRVIS-NYHFZMIOSA-N
XLogP8.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 58.13
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-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate (CID 91024482) is ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate is CCOC(=O)C=C1CCN([C@@H](C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
The InChIKey is KSAOEKWVYBRVIS-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H24F9NO2/c1-3-38-23(37)13-16-10-11-36(22(12-16)17-4-6-18(7-5-17)24(27,28)29)15(2)20-14-19(25(30,31)32)8-9-21(20)26(33,34)35/h4-9,13-15,22H,3,10-12H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate?
ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate has a molecular weight of 553.47 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate is sourced from PubChem (CID 91024482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).