[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone

C22H20FNO2S — CID 172669795

IUPAC[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone
SMILESCSc1ccccc1-c1ccc2cc(C(=O)N3C[C@@H](O)[C@H](F)C3)ccc2c1
InChIInChI=1S/C22H20FNO2S/c1-27-21-5-3-2-4-18(21)16-8-6-15-11-17(9-7-14(15)10-16)22(26)24-12-19(23)20(25)13-24/h2-11,19-20,25H,12-13H2,1H3/t19-,20-/m1/s1
InChIKeyWWENOODYQMJKCU-WOJBJXKFSA-N
MW381.47 g/mol
LogP4.38
Rot. Bonds3

About [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone (PubChem CID 172669795) has the molecular formula C22H20FNO2S and a molecular weight of 381.47 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone
PubChem CID172669795
Molecular FormulaC22H20FNO2S
Molecular Weight381.47 g/mol
Exact Mass381.12
IUPAC Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone
SMILESCSc1ccccc1-c1ccc2cc(C(=O)N3C[C@@H](O)[C@H](F)C3)ccc2c1
InChIInChI=1S/C22H20FNO2S/c1-27-21-5-3-2-4-18(21)16-8-6-15-11-17(9-7-14(15)10-16)22(26)24-12-19(23)20(25)13-24/h2-11,19-20,25H,12-13H2,1H3/t19-,20-/m1/s1
InChIKeyWWENOODYQMJKCU-WOJBJXKFSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone
CID 172661042
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131945890
(3-methoxypiperidin-1-yl)-[4-(2-methylsulfanylphenyl)phenyl]methanone
CID 119064304
[4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)phenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
CID 163309134
[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 175644192
11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133763
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[(E)-5,5,5-trifluoro-4-methyl-1-(methylamino)pent-1-enoxy]phenyl]methanone
CID 134339635
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-[[4-(methylamino)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 175217478
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone
CID 172655751
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675107
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 131889781
(4-fluorophenyl)-[(3R)-3-fluoro-4-propan-2-ylpyrrolidin-1-yl]methanone
CID 139364476

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone (CID 172669795) is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone is CSc1ccccc1-c1ccc2cc(C(=O)N3C[C@@H](O)[C@H](F)C3)ccc2c1.
What is the InChIKey of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone?
The InChIKey is WWENOODYQMJKCU-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H20FNO2S/c1-27-21-5-3-2-4-18(21)16-8-6-15-11-17(9-7-14(15)10-16)22(26)24-12-19(23)20(25)13-24/h2-11,19-20,25H,12-13H2,1H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone?
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone has a molecular weight of 381.47 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone is sourced from PubChem (CID 172669795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).