[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone

C28H31FN2O2 — CID 18723500

IUPAC[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC(CO)C(CN2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C28H31FN2O2/c29-25-10-8-20(9-11-25)21-12-14-30(15-13-21)16-23-17-31(18-24(23)19-32)28(33)27-7-3-5-22-4-1-2-6-26(22)27/h1-11,21,23-24,32H,12-19H2
InChIKeyLMYKASSFGMDDLH-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.54
Rot. Bonds5

About [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone

[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 18723500) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID18723500
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC(CO)C(CN2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C28H31FN2O2/c29-25-10-8-20(9-11-25)21-12-14-30(15-13-21)16-23-17-31(18-24(23)19-32)28(33)27-7-3-5-22-4-1-2-6-26(22)27/h1-11,21,23-24,32H,12-19H2
InChIKeyLMYKASSFGMDDLH-UHFFFAOYSA-N
XLogP4.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 18723500) is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CC(CO)C(CN2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is LMYKASSFGMDDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-25-10-8-20(9-11-25)21-12-14-30(15-13-21)16-23-17-31(18-24(23)19-32)28(33)27-7-3-5-22-4-1-2-6-26(22)27/h1-11,21,23-24,32H,12-19H2.
What are the key properties of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 446.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 18723500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).