[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C21H18F7NO2 — CID 90353891

IUPAC[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)[C@H]1C[C@H](F)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F7NO2/c22-17-9-18(19(30)31-12-14-2-1-3-16(8-14)21(26,27)28)29(11-17)10-13-4-6-15(7-5-13)20(23,24)25/h1-8,17-18H,9-12H2/t17-,18+/m0/s1
InChIKeyUJMUDZQVXKXMHQ-ZWKOTPCHSA-N
MW449.37 g/mol
LogP5.38
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 90353891) has the molecular formula C21H18F7NO2 and a molecular weight of 449.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID90353891
Molecular FormulaC21H18F7NO2
Molecular Weight449.37 g/mol
Exact Mass449.12
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)[C@H]1C[C@H](F)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F7NO2/c22-17-9-18(19(30)31-12-14-2-1-3-16(8-14)21(26,27)28)29(11-17)10-13-4-6-15(7-5-13)20(23,24)25/h1-8,17-18H,9-12H2/t17-,18+/m0/s1
InChIKeyUJMUDZQVXKXMHQ-ZWKOTPCHSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186324
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
[4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 118555467
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71186497
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 90353891) is [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is O=C(OCc1cccc(C(F)(F)F)c1)[C@H]1C[C@H](F)CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is UJMUDZQVXKXMHQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H18F7NO2/c22-17-9-18(19(30)31-12-14-2-1-3-16(8-14)21(26,27)28)29(11-17)10-13-4-6-15(7-5-13)20(23,24)25/h1-8,17-18H,9-12H2/t17-,18+/m0/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 449.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90353891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).