(2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one

C35H44FNO3 — CID 135728998

IUPAC(2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one
SMILESCCCC[C@@H](COCc1ccccc1)C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C35H44FNO3/c1-2-3-8-29(26-40-25-28-9-5-4-6-10-28)23-32(35(39)37-22-7-11-34(37)24-38)17-14-27-12-15-30(16-13-27)31-18-20-33(36)21-19-31/h4-6,9-10,12-13,15-16,18-21,29,32,34,38H,2-3,7-8,11,14,17,22-26H2,1H3/t29-,32-,34+/m1/s1
InChIKeyAVJDDWIKAHIMIY-WNPNTJLQSA-N
MW545.74 g/mol
LogP7.44
Rot. Bonds15

About (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one

(2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one (PubChem CID 135728998) has the molecular formula C35H44FNO3 and a molecular weight of 545.74 g/mol. Its IUPAC name is (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one.

Molecular Properties

Compound Name(2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one
PubChem CID135728998
Molecular FormulaC35H44FNO3
Molecular Weight545.74 g/mol
Exact Mass545.33
IUPAC Name(2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one
SMILESCCCC[C@@H](COCc1ccccc1)C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C35H44FNO3/c1-2-3-8-29(26-40-25-28-9-5-4-6-10-28)23-32(35(39)37-22-7-11-34(37)24-38)17-14-27-12-15-30(16-13-27)31-18-20-33(36)21-19-31/h4-6,9-10,12-13,15-16,18-21,29,32,34,38H,2-3,7-8,11,14,17,22-26H2,1H3/t29-,32-,34+/m1/s1
InChIKeyAVJDDWIKAHIMIY-WNPNTJLQSA-N
XLogP7.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
The IUPAC name of (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one (CID 135728998) is (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one.
What is the SMILES notation for (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
The canonical SMILES for (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one is CCCC[C@@H](COCc1ccccc1)C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
The InChIKey is AVJDDWIKAHIMIY-WNPNTJLQSA-N. The full InChI is InChI=1S/C35H44FNO3/c1-2-3-8-29(26-40-25-28-9-5-4-6-10-28)23-32(35(39)37-22-7-11-34(37)24-38)17-14-27-12-15-30(16-13-27)31-18-20-33(36)21-19-31/h4-6,9-10,12-13,15-16,18-21,29,32,34,38H,2-3,7-8,11,14,17,22-26H2,1H3/t29-,32-,34+/m1/s1.
What are the key properties of (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
(2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one has a molecular weight of 545.74 g/mol, XLogP of 7.44, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one is sourced from PubChem (CID 135728998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).