1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C23H22F7NO3 — CID 46881600

IUPAC1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C23H22F7NO3/c1-12(15-7-16(22(25,26)27)9-17(8-15)23(28,29)30)34-20-10-31(13(2)33)19(11-32)21(20)14-3-5-18(24)6-4-14/h3-9,12,19-21,32H,10-11H2,1-2H3/t12-,19+,20+,21+/m1/s1
InChIKeyXJRHWGMMLUJUMV-DDEZQWHHSA-N
MW493.42 g/mol
LogP5.32
Rot. Bonds5

About 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 46881600) has the molecular formula C23H22F7NO3 and a molecular weight of 493.42 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID46881600
Molecular FormulaC23H22F7NO3
Molecular Weight493.42 g/mol
Exact Mass493.15
IUPAC Name1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C23H22F7NO3/c1-12(15-7-16(22(25,26)27)9-17(8-15)23(28,29)30)34-20-10-31(13(2)33)19(11-32)21(20)14-3-5-18(24)6-4-14/h3-9,12,19-21,32H,10-11H2,1-2H3/t12-,19+,20+,21+/m1/s1
InChIKeyXJRHWGMMLUJUMV-DDEZQWHHSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 46881600) is 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XJRHWGMMLUJUMV-DDEZQWHHSA-N. The full InChI is InChI=1S/C23H22F7NO3/c1-12(15-7-16(22(25,26)27)9-17(8-15)23(28,29)30)34-20-10-31(13(2)33)19(11-32)21(20)14-3-5-18(24)6-4-14/h3-9,12,19-21,32H,10-11H2,1-2H3/t12-,19+,20+,21+/m1/s1.
What are the key properties of 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 493.42 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46881600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).