(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid

C25H21F6NO2 — CID 134498614

IUPAC(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid
SMILESC[C@]1(c2ccc(F)cc2)CNC[C@H]1c1ccc(-c2c(F)cccc2F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F3N.C2HF3O2/c1-23(17-9-11-18(24)12-10-17)14-27-13-19(23)15-5-7-16(8-6-15)22-20(25)3-2-4-21(22)26;3-2(4,5)1(6)7/h2-12,19,27H,13-14H2,1H3;(H,6,7)/t19-,23+;/m0./s1
InChIKeyPGSOZWGPVMNMIA-ADMBKAPUSA-N
MW481.44 g/mol
LogP6.05
Rot. Bonds3

About (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid

(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 134498614) has the molecular formula C25H21F6NO2 and a molecular weight of 481.44 g/mol. Its IUPAC name is (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID134498614
Molecular FormulaC25H21F6NO2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Name(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid
SMILESC[C@]1(c2ccc(F)cc2)CNC[C@H]1c1ccc(-c2c(F)cccc2F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F3N.C2HF3O2/c1-23(17-9-11-18(24)12-10-17)14-27-13-19(23)15-5-7-16(8-6-15)22-20(25)3-2-4-21(22)26;3-2(4,5)1(6)7/h2-12,19,27H,13-14H2,1H3;(H,6,7)/t19-,23+;/m0./s1
InChIKeyPGSOZWGPVMNMIA-ADMBKAPUSA-N
XLogP6.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid (CID 134498614) is (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid is C[C@]1(c2ccc(F)cc2)CNC[C@H]1c1ccc(-c2c(F)cccc2F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is PGSOZWGPVMNMIA-ADMBKAPUSA-N. The full InChI is InChI=1S/C23H20F3N.C2HF3O2/c1-23(17-9-11-18(24)12-10-17)14-27-13-19(23)15-5-7-16(8-6-15)22-20(25)3-2-4-21(22)26;3-2(4,5)1(6)7/h2-12,19,27H,13-14H2,1H3;(H,6,7)/t19-,23+;/m0./s1.
What are the key properties of (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid?
(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 481.44 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134498614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).