[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

C28H31FN2O — CID 59923154

IUPAC[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESC[C@@H]1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN2O/c1-20-17-31(28(32)27-8-4-6-23-5-2-3-7-26(23)27)19-24(20)18-30-15-13-22(14-16-30)21-9-11-25(29)12-10-21/h2-12,20,22,24H,13-19H2,1H3/t20-,24?/m1/s1
InChIKeyXMPSVMXTDRKORJ-CGHJUBPDSA-N
MW430.57 g/mol
LogP5.57
Rot. Bonds4

About [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 59923154) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID59923154
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESC[C@@H]1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN2O/c1-20-17-31(28(32)27-8-4-6-23-5-2-3-7-26(23)27)19-24(20)18-30-15-13-22(14-16-30)21-9-11-25(29)12-10-21/h2-12,20,22,24H,13-19H2,1H3/t20-,24?/m1/s1
InChIKeyXMPSVMXTDRKORJ-CGHJUBPDSA-N
XLogP5.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]ethanone
CID 18723461
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18335086
[(3R)-3-tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59885004
methyl 4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidine-3-carboxylate
CID 18723536
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142014913
[(3R,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015711
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(1-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 18723490
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;propan-1-ol
CID 142014920
[(3S)-3-cyclopentyl-4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015693
[4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate
CID 18335088
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;prop-2-en-1-ol
CID 142014921
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;2-phenylethanol
CID 142014941

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 59923154) is [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is C[C@@H]1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is XMPSVMXTDRKORJ-CGHJUBPDSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-20-17-31(28(32)27-8-4-6-23-5-2-3-7-26(23)27)19-24(20)18-30-15-13-22(14-16-30)21-9-11-25(29)12-10-21/h2-12,20,22,24H,13-19H2,1H3/t20-,24?/m1/s1.
What are the key properties of [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 430.57 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 59923154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).