(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine

C20H19F6NO — CID 16747612

IUPAC(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine
SMILESFC(F)(F)c1cc(COC[C@H]2CNC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO/c21-19(22,23)16-6-13(7-17(8-16)20(24,25)26)11-28-12-15-9-27-10-18(15)14-4-2-1-3-5-14/h1-8,15,18,27H,9-12H2/t15-,18+/m1/s1
InChIKeyASYAJNUSNBLQMO-QAPCUYQASA-N
MW403.37 g/mol
LogP5.24
Rot. Bonds5

About (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine

(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine (PubChem CID 16747612) has the molecular formula C20H19F6NO and a molecular weight of 403.37 g/mol. Its IUPAC name is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine
PubChem CID16747612
Molecular FormulaC20H19F6NO
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine
SMILESFC(F)(F)c1cc(COC[C@H]2CNC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO/c21-19(22,23)16-6-13(7-17(8-16)20(24,25)26)11-28-12-15-9-27-10-18(15)14-4-2-1-3-5-14/h1-8,15,18,27H,9-12H2/t15-,18+/m1/s1
InChIKeyASYAJNUSNBLQMO-QAPCUYQASA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine?
The IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine (CID 16747612) is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine.
What is the SMILES notation for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine?
The canonical SMILES for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine is FC(F)(F)c1cc(COC[C@H]2CNC[C@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine?
The InChIKey is ASYAJNUSNBLQMO-QAPCUYQASA-N. The full InChI is InChI=1S/C20H19F6NO/c21-19(22,23)16-6-13(7-17(8-16)20(24,25)26)11-28-12-15-9-27-10-18(15)14-4-2-1-3-5-14/h1-8,15,18,27H,9-12H2/t15-,18+/m1/s1.
What are the key properties of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine?
(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine has a molecular weight of 403.37 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine is sourced from PubChem (CID 16747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).