benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate

C27H20F7NO2 — CID 145453083

IUPACbenzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F7NO2/c1-16-14-35(25(36)37-15-17-5-3-2-4-6-17)24(18-7-9-22(28)10-8-18)23(16)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34/h2-13,23-24H,1,14-15H2/t23-,24+/m1/s1
InChIKeyGHDCDEIPHGRUCC-RPWUZVMVSA-N
MW523.45 g/mol
LogP7.90
Rot. Bonds4

About benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate

benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 145453083) has the molecular formula C27H20F7NO2 and a molecular weight of 523.45 g/mol. Its IUPAC name is benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID145453083
Molecular FormulaC27H20F7NO2
Molecular Weight523.45 g/mol
Exact Mass523.14
IUPAC Namebenzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F7NO2/c1-16-14-35(25(36)37-15-17-5-3-2-4-6-17)24(18-7-9-22(28)10-8-18)23(16)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34/h2-13,23-24H,1,14-15H2/t23-,24+/m1/s1
InChIKeyGHDCDEIPHGRUCC-RPWUZVMVSA-N
XLogP7.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884431
[1-((3S,4S)-1-Benzyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490012
Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine-1-carboxylate
CID 44358413
US11440884, Example 73
CID 150917355
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1,7-bis(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884433
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropyl)-1,3-oxazolidin-2-one
CID 137660313
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525552
US9611232, Example 32
CID 90134544
Benzyl 4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)butyl(cyanomethyl)carbamate
CID 46881965
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
Phenylmethyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,4-dihydro-2-phenyl-1(2H)-pyridinecarboxylate
CID 58633913
3-Benzyl-5-phenyl-5-(2,2,2-trifluoroethyl)-1,3-oxazolidin-2-one
CID 132540292

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate (CID 145453083) is benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is GHDCDEIPHGRUCC-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H20F7NO2/c1-16-14-35(25(36)37-15-17-5-3-2-4-6-17)24(18-7-9-22(28)10-8-18)23(16)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34/h2-13,23-24H,1,14-15H2/t23-,24+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 145453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).