1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone

C29H31FN2O2 — CID 18723461

IUPAC1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31FN2O2/c1-20(33)28-19-32(29(34)27-8-4-6-23-5-2-3-7-26(23)27)18-24(28)17-31-15-13-22(14-16-31)21-9-11-25(30)12-10-21/h2-12,22,24,28H,13-19H2,1H3
InChIKeyWUPIWGQGJVSGLF-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.14
Rot. Bonds5

About 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone

1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone (PubChem CID 18723461) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone
PubChem CID18723461
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31FN2O2/c1-20(33)28-19-32(29(34)27-8-4-6-23-5-2-3-7-26(23)27)18-24(28)17-31-15-13-22(14-16-31)21-9-11-25(30)12-10-21/h2-12,22,24,28H,13-19H2,1H3
InChIKeyWUPIWGQGJVSGLF-UHFFFAOYSA-N
XLogP5.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone (CID 18723461) is 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone is CC(=O)C1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone?
The InChIKey is WUPIWGQGJVSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-20(33)28-19-32(29(34)27-8-4-6-23-5-2-3-7-26(23)27)18-24(28)17-31-15-13-22(14-16-31)21-9-11-25(30)12-10-21/h2-12,22,24,28H,13-19H2,1H3.
What are the key properties of 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone?
1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 18723461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).