(2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine

C20H21F4NO3 — CID 153038233

IUPAC(2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine
SMILESON1C[C@H](OCc2ccccc2)[C@@H](F)[C@]1(COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F4NO3/c21-18-17(28-13-16-9-5-2-6-10-16)11-25(26)19(18,20(22,23)24)14-27-12-15-7-3-1-4-8-15/h1-10,17-18,26H,11-14H2/t17-,18+,19+/m0/s1
InChIKeyVFEAPPDDMIRPKU-IPMKNSEASA-N
MW399.38 g/mol
LogP4.13
Rot. Bonds7

About (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine

(2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine (PubChem CID 153038233) has the molecular formula C20H21F4NO3 and a molecular weight of 399.38 g/mol. Its IUPAC name is (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine
PubChem CID153038233
Molecular FormulaC20H21F4NO3
Molecular Weight399.38 g/mol
Exact Mass399.15
IUPAC Name(2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine
SMILESON1C[C@H](OCc2ccccc2)[C@@H](F)[C@]1(COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F4NO3/c21-18-17(28-13-16-9-5-2-6-10-16)11-25(26)19(18,20(22,23)24)14-27-12-15-7-3-1-4-8-15/h1-10,17-18,26H,11-14H2/t17-,18+,19+/m0/s1
InChIKeyVFEAPPDDMIRPKU-IPMKNSEASA-N
XLogP4.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[Bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine
CID 827316
N-benzyl-N-[(2S,3R)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
CID 102287816
N-benzyl-N-[(2S,3S)-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-yl]hydroxylamine
CID 102287818
2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
CID 134831432
(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
2-Benzyloxymethyl-4-benzyloxy-pyrrolidine
CID 123914167
Phenyl[3-(trifluoromethyl)phenyl]methyl 2-(1-pyrrolidinyl)ethyl ether
CID 200334
3,4-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 18426109
(2R,3R,4R)-3,4-Dibenzyloxy-2-benzyloxymethyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 54509905
1-[2-[Bis(2-fluorophenyl)methoxy]ethyl]pyrrolidine
CID 67718473
(2R)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylpyrrolidine
CID 68391667
(3R)-3-[(4-fluorophenyl)methoxy]-1-(oxan-4-yl)pyrrolidine
CID 71192913

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine (CID 153038233) is (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine is ON1C[C@H](OCc2ccccc2)[C@@H](F)[C@]1(COCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine?
The InChIKey is VFEAPPDDMIRPKU-IPMKNSEASA-N. The full InChI is InChI=1S/C20H21F4NO3/c21-18-17(28-13-16-9-5-2-6-10-16)11-25(26)19(18,20(22,23)24)14-27-12-15-7-3-1-4-8-15/h1-10,17-18,26H,11-14H2/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine?
(2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine has a molecular weight of 399.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-fluoro-1-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 153038233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).