(3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C26H25F3N2O2 — CID 25107855

IUPAC(3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H25F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,23-24,30H,16H2,1-2H3/t17-,23-,24-/m1/s1
InChIKeyBPTDWRQYMMIHHK-UOKFIYJESA-N
MW454.49 g/mol
LogP5.91
Rot. Bonds6

About (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 25107855) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID25107855
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H25F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,23-24,30H,16H2,1-2H3/t17-,23-,24-/m1/s1
InChIKeyBPTDWRQYMMIHHK-UOKFIYJESA-N
XLogP5.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 25107855) is (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is COc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is BPTDWRQYMMIHHK-UOKFIYJESA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,23-24,30H,16H2,1-2H3/t17-,23-,24-/m1/s1.
What are the key properties of (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 454.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(3-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 25107855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).