5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one

C27H28F6N2O2 — CID 91115593

IUPAC5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
SMILESC=CC1(CNC(C=C)(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1
InChIInChI=1S/C27H28F6N2O2/c1-4-24(12-11-23(36)35-24)16-34-25(5-2,20-9-7-6-8-10-20)17-37-18(3)19-13-21(26(28,29)30)15-22(14-19)27(31,32)33/h4-10,13-15,18,34H,1-2,11-12,16-17H2,3H3,(H,35,36)
InChIKeyQTLRVTCSHSTMMN-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.31
Rot. Bonds10

About 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one

5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one (PubChem CID 91115593) has the molecular formula C27H28F6N2O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
PubChem CID91115593
Molecular FormulaC27H28F6N2O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
SMILESC=CC1(CNC(C=C)(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1
InChIInChI=1S/C27H28F6N2O2/c1-4-24(12-11-23(36)35-24)16-34-25(5-2,20-9-7-6-8-10-20)17-37-18(3)19-13-21(26(28,29)30)15-22(14-19)27(31,32)33/h4-10,13-15,18,34H,1-2,11-12,16-17H2,3H3,(H,35,36)
InChIKeyQTLRVTCSHSTMMN-UHFFFAOYSA-N
XLogP6.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?
The IUPAC name of 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one (CID 91115593) is 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one.
What is the SMILES notation for 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?
The canonical SMILES for 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one is C=CC1(CNC(C=C)(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1.
What is the InChIKey of 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?
The InChIKey is QTLRVTCSHSTMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O2/c1-4-24(12-11-23(36)35-24)16-34-25(5-2,20-9-7-6-8-10-20)17-37-18(3)19-13-21(26(28,29)30)15-22(14-19)27(31,32)33/h4-10,13-15,18,34H,1-2,11-12,16-17H2,3H3,(H,35,36).
What are the key properties of 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?
5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one has a molecular weight of 526.52 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one is sourced from PubChem (CID 91115593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).