(4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine

C20H20F5NO2 — CID 142121222

IUPAC(4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine
SMILESC/C1=C\C([C@H]2CNC(c3ccc(C(F)(F)C(F)(F)F)cc3)C2)=C/C=C/OCO1
InChIInChI=1S/C20H20F5NO2/c1-13-9-15(3-2-8-27-12-28-13)16-10-18(26-11-16)14-4-6-17(7-5-14)19(21,22)20(23,24)25/h2-9,16,18,26H,10-12H2,1H3/b8-2+,13-9+,15-3+/t16-,18?/m1/s1
InChIKeyLEPDIWBKDPMJNH-IPUCTXKLSA-N
MW401.38 g/mol
LogP5.34
Rot. Bonds3

About (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine

(4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine (PubChem CID 142121222) has the molecular formula C20H20F5NO2 and a molecular weight of 401.38 g/mol. Its IUPAC name is (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine
PubChem CID142121222
Molecular FormulaC20H20F5NO2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name(4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine
SMILESC/C1=C\C([C@H]2CNC(c3ccc(C(F)(F)C(F)(F)F)cc3)C2)=C/C=C/OCO1
InChIInChI=1S/C20H20F5NO2/c1-13-9-15(3-2-8-27-12-28-13)16-10-18(26-11-16)14-4-6-17(7-5-14)19(21,22)20(23,24)25/h2-9,16,18,26H,10-12H2,1H3/b8-2+,13-9+,15-3+/t16-,18?/m1/s1
InChIKeyLEPDIWBKDPMJNH-IPUCTXKLSA-N
XLogP5.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1,3,3,3-tetrafluoro-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-amine
CID 134920705
2,2-dimethoxy-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 89022522
3-(2-methylpropoxy)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 43110151
3-ethenoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 43207347
2,2-dimethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 60816332
3-methoxy-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 61979343
1,1-dimethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-2-amine
CID 64388988
2,2-diethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 79139621
3,3-diethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 81095108
2-(1,3-dioxolan-2-yl)-N-ethyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 103546670
N-[2-(1,3-dioxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 103546671
2,2-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine
CID 104585334

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine?
The IUPAC name of (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine (CID 142121222) is (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine.
What is the SMILES notation for (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine?
The canonical SMILES for (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine is C/C1=C\C([C@H]2CNC(c3ccc(C(F)(F)C(F)(F)F)cc3)C2)=C/C=C/OCO1.
What is the InChIKey of (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine?
The InChIKey is LEPDIWBKDPMJNH-IPUCTXKLSA-N. The full InChI is InChI=1S/C20H20F5NO2/c1-13-9-15(3-2-8-27-12-28-13)16-10-18(26-11-16)14-4-6-17(7-5-14)19(21,22)20(23,24)25/h2-9,16,18,26H,10-12H2,1H3/b8-2+,13-9+,15-3+/t16-,18?/m1/s1.
What are the key properties of (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine?
(4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine has a molecular weight of 401.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4E,6Z,8E)-4-methyl-1,3-dioxonin-6-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyrrolidine is sourced from PubChem (CID 142121222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).