(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C27H22F6N2O2 — CID 87581414

IUPAC(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESO=C1C(NCCc2ccccc2)=C[C@H](c2cccc(OCC(F)(F)F)c2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F6N2O2/c28-26(29,30)17-37-22-8-4-7-19(15-22)24-16-23(34-14-13-18-5-2-1-3-6-18)25(36)35(24)21-11-9-20(10-12-21)27(31,32)33/h1-12,15-16,24,34H,13-14,17H2/t24-/m1/s1
InChIKeyVMSOHODPLUHOER-XMMPIXPASA-N
MW520.47 g/mol
LogP6.45
Rot. Bonds8

About (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 87581414) has the molecular formula C27H22F6N2O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID87581414
Molecular FormulaC27H22F6N2O2
Molecular Weight520.47 g/mol
Exact Mass520.16
IUPAC Name(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESO=C1C(NCCc2ccccc2)=C[C@H](c2cccc(OCC(F)(F)F)c2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F6N2O2/c28-26(29,30)17-37-22-8-4-7-19(15-22)24-16-23(34-14-13-18-5-2-1-3-6-18)25(36)35(24)21-11-9-20(10-12-21)27(31,32)33/h1-12,15-16,24,34H,13-14,17H2/t24-/m1/s1
InChIKeyVMSOHODPLUHOER-XMMPIXPASA-N
XLogP6.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 87581414) is (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is O=C1C(NCCc2ccccc2)=C[C@H](c2cccc(OCC(F)(F)F)c2)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is VMSOHODPLUHOER-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22F6N2O2/c28-26(29,30)17-37-22-8-4-7-19(15-22)24-16-23(34-14-13-18-5-2-1-3-6-18)25(36)35(24)21-11-9-20(10-12-21)27(31,32)33/h1-12,15-16,24,34H,13-14,17H2/t24-/m1/s1.
What are the key properties of (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 520.47 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 87581414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).