(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene

C44H44F12N2O3 — CID 160669158

IUPAC(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC(C)=C[C@@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O.C21H20F6N2O2/c1-15(2)13-21(4,18-8-6-5-7-9-18)14-30-16(3)17-10-19(22(24,25)26)12-20(11-17)23(27,28)29;1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(28)18(30)29-19)14-5-3-2-4-6-14/h5-13,16H,14H2,1-4H3;2-9,12,17H,10-11,28H2,1H3,(H,29,30)/t16-,21+;12-,17+,19-/m11/s1
InChIKeyRMRWBVYMCATNRW-RVYYJWINSA-N
MW876.82 g/mol
LogP12.27
Rot. Bonds11

About (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene

(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 160669158) has the molecular formula C44H44F12N2O3 and a molecular weight of 876.82 g/mol. Its IUPAC name is (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID160669158
Molecular FormulaC44H44F12N2O3
Molecular Weight876.82 g/mol
Exact Mass876.32
IUPAC Name(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC(C)=C[C@@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O.C21H20F6N2O2/c1-15(2)13-21(4,18-8-6-5-7-9-18)14-30-16(3)17-10-19(22(24,25)26)12-20(11-17)23(27,28)29;1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(28)18(30)29-19)14-5-3-2-4-6-14/h5-13,16H,14H2,1-4H3;2-9,12,17H,10-11,28H2,1H3,(H,29,30)/t16-,21+;12-,17+,19-/m11/s1
InChIKeyRMRWBVYMCATNRW-RVYYJWINSA-N
XLogP12.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.82
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene with MolForge

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Related Compounds

(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
CID 58718554
N-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-6-phenylpiperidin-3-yl]acetamide
CID 58718525
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
N-[(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]acetamide
CID 58633867
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10191287
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
CID 59904908
(4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylimidazolidine-2-thione
CID 10138646
1-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]imidazolidin-2-one
CID 10152350
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene (CID 160669158) is (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene is CC(C)=C[C@@](C)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is RMRWBVYMCATNRW-RVYYJWINSA-N. The full InChI is InChI=1S/C23H24F6O.C21H20F6N2O2/c1-15(2)13-21(4,18-8-6-5-7-9-18)14-30-16(3)17-10-19(22(24,25)26)12-20(11-17)23(27,28)29;1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(28)18(30)29-19)14-5-3-2-4-6-14/h5-13,16H,14H2,1-4H3;2-9,12,17H,10-11,28H2,1H3,(H,29,30)/t16-,21+;12-,17+,19-/m11/s1.
What are the key properties of (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene?
(3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 876.82 g/mol, XLogP of 12.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-amino-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-2-one;1-[(1R)-1-[(2R)-2,4-dimethyl-2-phenylpent-3-enoxy]ethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 160669158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).