2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

C23H25FN2O4 — CID 110198473

IUPAC2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)COc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C23H25FN2O4/c24-17-8-10-18(11-9-17)29-16-22(27)26-15-20(30-19-6-2-1-3-7-19)14-21(26)23(28)25-12-4-5-13-25/h1-3,6-11,20-21H,4-5,12-16H2/t20-,21-/m0/s1
InChIKeyYGIIQZIIWRUDSH-SFTDATJTSA-N
MW412.46 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 110198473) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID110198473
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)COc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C23H25FN2O4/c24-17-8-10-18(11-9-17)29-16-22(27)26-15-20(30-19-6-2-1-3-7-19)14-21(26)23(28)25-12-4-5-13-25/h1-3,6-11,20-21H,4-5,12-16H2/t20-,21-/m0/s1
InChIKeyYGIIQZIIWRUDSH-SFTDATJTSA-N
XLogP2.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198898
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]-2-phenoxyethanone
CID 110196877
(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide
CID 110198565
1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 14276400
(2S,4S)-N-cyclopropyl-4-phenoxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 110198586
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]propan-1-one
CID 110196874
(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
1-[(2S,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]ethanone
CID 110198184
[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198486
(2S,4S)-N-cyclopropyl-1-(2-phenoxyacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199017

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 110198473) is 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is O=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)COc1ccc(F)cc1)N1CCCC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YGIIQZIIWRUDSH-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25FN2O4/c24-17-8-10-18(11-9-17)29-16-22(27)26-15-20(30-19-6-2-1-3-7-19)14-21(26)23(28)25-12-4-5-13-25/h1-3,6-11,20-21H,4-5,12-16H2/t20-,21-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 412.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110198473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).