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

C22H19F2NO2 — CID 172661042

IUPAC[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone
SMILESCc1cccc(-c2ccc3cc(C(=O)N4C[C@@H](O)[C@H](F)C4)ccc3c2)c1F
InChIInChI=1S/C22H19F2NO2/c1-13-3-2-4-18(21(13)24)16-7-5-15-10-17(8-6-14(15)9-16)22(27)25-11-19(23)20(26)12-25/h2-10,19-20,26H,11-12H2,1H3/t19-,20-/m1/s1
InChIKeyJDCKGRSUHQXRFS-WOJBJXKFSA-N
MW367.40 g/mol
LogP4.11
Rot. Bonds2

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

[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone (PubChem CID 172661042) has the molecular formula C22H19F2NO2 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone
PubChem CID172661042
Molecular FormulaC22H19F2NO2
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone
SMILESCc1cccc(-c2ccc3cc(C(=O)N4C[C@@H](O)[C@H](F)C4)ccc3c2)c1F
InChIInChI=1S/C22H19F2NO2/c1-13-3-2-4-18(21(13)24)16-7-5-15-10-17(8-6-14(15)9-16)22(27)25-11-19(23)20(26)12-25/h2-10,19-20,26H,11-12H2,1H3/t19-,20-/m1/s1
InChIKeyJDCKGRSUHQXRFS-WOJBJXKFSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone (CID 172661042) is [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone is Cc1cccc(-c2ccc3cc(C(=O)N4C[C@@H](O)[C@H](F)C4)ccc3c2)c1F.
What is the InChIKey of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone?
The InChIKey is JDCKGRSUHQXRFS-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H19F2NO2/c1-13-3-2-4-18(21(13)24)16-7-5-15-10-17(8-6-14(15)9-16)22(27)25-11-19(23)20(26)12-25/h2-10,19-20,26H,11-12H2,1H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone?
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone has a molecular weight of 367.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone is sourced from PubChem (CID 172661042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).