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

C26H24F4N2O2 — CID 25107856

IUPAC(3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccc(F)cc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H24F4N2O2/c1-16(17-6-10-20(27)11-7-17)31-23-15-24(18-4-3-5-22(14-18)34-2)32(25(23)33)21-12-8-19(9-13-21)26(28,29)30/h3-14,16,23-24,31H,15H2,1-2H3/t16-,23-,24-/m1/s1
InChIKeySIWIKTZZRONYRJ-GRFCFPJTSA-N
MW472.48 g/mol
LogP6.05
Rot. Bonds6

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

(3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 25107856) has the molecular formula C26H24F4N2O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID25107856
Molecular FormulaC26H24F4N2O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name(3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccc(F)cc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H24F4N2O2/c1-16(17-6-10-20(27)11-7-17)31-23-15-24(18-4-3-5-22(14-18)34-2)32(25(23)33)21-12-8-19(9-13-21)26(28,29)30/h3-14,16,23-24,31H,15H2,1-2H3/t16-,23-,24-/m1/s1
InChIKeySIWIKTZZRONYRJ-GRFCFPJTSA-N
XLogP6.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 25107856) is (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is COc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccc(F)cc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is SIWIKTZZRONYRJ-GRFCFPJTSA-N. The full InChI is InChI=1S/C26H24F4N2O2/c1-16(17-6-10-20(27)11-7-17)31-23-15-24(18-4-3-5-22(14-18)34-2)32(25(23)33)21-12-8-19(9-13-21)26(28,29)30/h3-14,16,23-24,31H,15H2,1-2H3/t16-,23-,24-/m1/s1.
What are the key properties of (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 472.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 25107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).