1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone

C32H29FN2O3S — CID 58523168

IUPAC1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)CSc1ccncc1
InChIInChI=1S/C32H29FN2O3S/c33-26-8-12-28(13-9-26)38-27-10-6-24(7-11-27)20-31(36)30-19-25(18-23-4-2-1-3-5-23)21-35(30)32(37)22-39-29-14-16-34-17-15-29/h1-17,25,30H,18-22H2/t25-,30+/m1/s1
InChIKeyYEGOYEVXFLSZCM-RNAHPLFWSA-N
MW540.66 g/mol
LogP6.38
Rot. Bonds10

About 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone

1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (PubChem CID 58523168) has the molecular formula C32H29FN2O3S and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
PubChem CID58523168
Molecular FormulaC32H29FN2O3S
Molecular Weight540.66 g/mol
Exact Mass540.19
IUPAC Name1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)CSc1ccncc1
InChIInChI=1S/C32H29FN2O3S/c33-26-8-12-28(13-9-26)38-27-10-6-24(7-11-27)20-31(36)30-19-25(18-23-4-2-1-3-5-23)21-35(30)32(37)22-39-29-14-16-34-17-15-29/h1-17,25,30H,18-22H2/t25-,30+/m1/s1
InChIKeyYEGOYEVXFLSZCM-RNAHPLFWSA-N
XLogP6.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione
CID 58522981
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-fluorophenyl)methyl]-1-[2-(triazol-2-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58523176
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522895
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 167175944
1-(2-benzyl-4-cyclopropylpiperazin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 90567211
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 17040151
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (CID 58523168) is 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)CSc1ccncc1.
What is the InChIKey of 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The InChIKey is YEGOYEVXFLSZCM-RNAHPLFWSA-N. The full InChI is InChI=1S/C32H29FN2O3S/c33-26-8-12-28(13-9-26)38-27-10-6-24(7-11-27)20-31(36)30-19-25(18-23-4-2-1-3-5-23)21-35(30)32(37)22-39-29-14-16-34-17-15-29/h1-17,25,30H,18-22H2/t25-,30+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone has a molecular weight of 540.66 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is sourced from PubChem (CID 58523168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).