(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C26H21F5N2O3 — CID 90716404

IUPAC(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H21F5N2O3/c1-16(17-6-3-2-4-7-17)32-22-15-23(18-8-5-9-21(14-18)36-26(29,30)31)33(24(22)34)19-10-12-20(13-11-19)35-25(27)28/h2-14,16,23,25H,15H2,1H3/b32-22+/t16-,23+/m1/s1
InChIKeyNMIADGBRVOERCN-DRZPCUFBSA-N
MW504.46 g/mol
LogP6.87
Rot. Bonds7

About (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one

(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 90716404) has the molecular formula C26H21F5N2O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID90716404
Molecular FormulaC26H21F5N2O3
Molecular Weight504.46 g/mol
Exact Mass504.15
IUPAC Name(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H21F5N2O3/c1-16(17-6-3-2-4-7-17)32-22-15-23(18-8-5-9-21(14-18)36-26(29,30)31)33(24(22)34)19-10-12-20(13-11-19)35-25(27)28/h2-14,16,23,25H,15H2,1H3/b32-22+/t16-,23+/m1/s1
InChIKeyNMIADGBRVOERCN-DRZPCUFBSA-N
XLogP6.87
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 91403920
(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91513411
(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 90966876
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 123998416
(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 90866544
1-(4-methylphenyl)-3-(4-methylphenyl)imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90760164
1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 77201391
5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
CID 90743180
(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 123798312
5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 90860907
5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 90872710
(5R)-1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 70821754

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 90716404) is (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one is C[C@@H](/N=C1\C[C@@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is NMIADGBRVOERCN-DRZPCUFBSA-N. The full InChI is InChI=1S/C26H21F5N2O3/c1-16(17-6-3-2-4-7-17)32-22-15-23(18-8-5-9-21(14-18)36-26(29,30)31)33(24(22)34)19-10-12-20(13-11-19)35-25(27)28/h2-14,16,23,25H,15H2,1H3/b32-22+/t16-,23+/m1/s1.
What are the key properties of (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 504.46 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 90716404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).