(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid

C22H18F7NO4 — CID 87673967

IUPAC(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)O)[C@@H](C=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F7NO4/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)34-18-9-30(20(32)33)17(10-31)19(18)12-2-4-16(23)5-3-12/h2-8,10-11,17-19H,9H2,1H3,(H,32,33)/t11-,17+,18+,19+/m1/s1
InChIKeyXDEGBACHDYVKGN-VNNGDKDKSA-N
MW493.38 g/mol
LogP5.65
Rot. Bonds5

About (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid

(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid (PubChem CID 87673967) has the molecular formula C22H18F7NO4 and a molecular weight of 493.38 g/mol. Its IUPAC name is (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
PubChem CID87673967
Molecular FormulaC22H18F7NO4
Molecular Weight493.38 g/mol
Exact Mass493.11
IUPAC Name(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)O)[C@@H](C=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F7NO4/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)34-18-9-30(20(32)33)17(10-31)19(18)12-2-4-16(23)5-3-12/h2-8,10-11,17-19H,9H2,1H3,(H,32,33)/t11-,17+,18+,19+/m1/s1
InChIKeyXDEGBACHDYVKGN-VNNGDKDKSA-N
XLogP5.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid (CID 87673967) is (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid is C[C@@H](O[C@H]1CN(C(=O)O)[C@@H](C=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
The InChIKey is XDEGBACHDYVKGN-VNNGDKDKSA-N. The full InChI is InChI=1S/C22H18F7NO4/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)34-18-9-30(20(32)33)17(10-31)19(18)12-2-4-16(23)5-3-12/h2-8,10-11,17-19H,9H2,1H3,(H,32,33)/t11-,17+,18+,19+/m1/s1.
What are the key properties of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid has a molecular weight of 493.38 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87673967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).