[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

C25H19F6NO2 — CID 153326841

IUPAC[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@]1(c2ccc(F)cc2)CN(OC(=O)C(F)(F)F)C[C@@H]1c1ccc(-c2ccccc2)c(F)c1F
InChIInChI=1S/C25H19F6NO2/c1-24(16-7-9-17(26)10-8-16)14-32(34-23(33)25(29,30)31)13-20(24)19-12-11-18(21(27)22(19)28)15-5-3-2-4-6-15/h2-12,20H,13-14H2,1H3/t20-,24-/m1/s1
InChIKeyGLSDJMRFZNIPSL-HYBUGGRVSA-N
MW479.42 g/mol
LogP6.15
Rot. Bonds4

About [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 153326841) has the molecular formula C25H19F6NO2 and a molecular weight of 479.42 g/mol. Its IUPAC name is [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID153326841
Molecular FormulaC25H19F6NO2
Molecular Weight479.42 g/mol
Exact Mass479.13
IUPAC Name[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@]1(c2ccc(F)cc2)CN(OC(=O)C(F)(F)F)C[C@@H]1c1ccc(-c2ccccc2)c(F)c1F
InChIInChI=1S/C25H19F6NO2/c1-24(16-7-9-17(26)10-8-16)14-32(34-23(33)25(29,30)31)13-20(24)19-12-11-18(21(27)22(19)28)15-5-3-2-4-6-15/h2-12,20H,13-14H2,1H3/t20-,24-/m1/s1
InChIKeyGLSDJMRFZNIPSL-HYBUGGRVSA-N
XLogP6.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[4-(Trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
CID 67170982
(3,3-Difluoro-4-phenylpyrrolidin-1-yl) acetate
CID 67974791
Bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
CID 87539760
[[4-[2-(4-Butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 90772823
[[4-[2-(4-Hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 90813754
[[4-[2-(4-Octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91410635
[[4-[2-(4-Butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91601232
[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
CID 134362450
Tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 134498578
tert-butyl (3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 134498580
tert-butyl (3S,4S)-3-(4-fluorophenyl)-3-methyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylate
CID 134498601
(3S,4S)-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine;2,2,2-trifluoroacetic acid
CID 134498614

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 153326841) is [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is C[C@]1(c2ccc(F)cc2)CN(OC(=O)C(F)(F)F)C[C@@H]1c1ccc(-c2ccccc2)c(F)c1F.
What is the InChIKey of [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GLSDJMRFZNIPSL-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H19F6NO2/c1-24(16-7-9-17(26)10-8-16)14-32(34-23(33)25(29,30)31)13-20(24)19-12-11-18(21(27)22(19)28)15-5-3-2-4-6-15/h2-12,20H,13-14H2,1H3/t20-,24-/m1/s1.
What are the key properties of [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 479.42 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2,3-difluoro-4-phenylphenyl)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153326841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).