(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine

C20H18F7NO — CID 16747631

IUPAC(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
SMILESFc1ccccc1[C@@H]1CNC[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO/c21-18-4-2-1-3-16(18)17-9-28-8-13(17)11-29-10-12-5-14(19(22,23)24)7-15(6-12)20(25,26)27/h1-7,13,17,28H,8-11H2/t13-,17-/m1/s1
InChIKeyFBYGSSNMJIFDQH-CXAGYDPISA-N
MW421.36 g/mol
LogP5.38
Rot. Bonds5

About (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine

(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine (PubChem CID 16747631) has the molecular formula C20H18F7NO and a molecular weight of 421.36 g/mol. Its IUPAC name is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
PubChem CID16747631
Molecular FormulaC20H18F7NO
Molecular Weight421.36 g/mol
Exact Mass421.13
IUPAC Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
SMILESFc1ccccc1[C@@H]1CNC[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO/c21-18-4-2-1-3-16(18)17-9-28-8-13(17)11-29-10-12-5-14(19(22,23)24)7-15(6-12)20(25,26)27/h1-7,13,17,28H,8-11H2/t13-,17-/m1/s1
InChIKeyFBYGSSNMJIFDQH-CXAGYDPISA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.38
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-(2-fluorophenyl)pyrrolidine?
The IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine (CID 16747631) is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
The canonical SMILES for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine is Fc1ccccc1[C@@H]1CNC[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
The InChIKey is FBYGSSNMJIFDQH-CXAGYDPISA-N. The full InChI is InChI=1S/C20H18F7NO/c21-18-4-2-1-3-16(18)17-9-28-8-13(17)11-29-10-12-5-14(19(22,23)24)7-15(6-12)20(25,26)27/h1-7,13,17,28H,8-11H2/t13-,17-/m1/s1.
What are the key properties of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine has a molecular weight of 421.36 g/mol, XLogP of 5.38, 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-(2-fluorophenyl)pyrrolidine is sourced from PubChem (CID 16747631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).