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

C31H37FN2O3 — CID 18723488

IUPAC[3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(C(O)CCCO)C1
InChIInChI=1S/C31H37FN2O3/c32-26-12-10-22(11-13-26)23-14-16-33(17-15-23)19-25-20-34(21-29(25)30(36)9-4-18-35)31(37)28-8-3-6-24-5-1-2-7-27(24)28/h1-3,5-8,10-13,23,25,29-30,35-36H,4,9,14-21H2
InChIKeyNOYPZFUEJVAXPV-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.68
Rot. Bonds8

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

[3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 18723488) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID18723488
Molecular FormulaC31H37FN2O3
Molecular Weight504.65 g/mol
Exact Mass504.28
IUPAC Name[3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(C(O)CCCO)C1
InChIInChI=1S/C31H37FN2O3/c32-26-12-10-22(11-13-26)23-14-16-33(17-15-23)19-25-20-34(21-29(25)30(36)9-4-18-35)31(37)28-8-3-6-24-5-1-2-7-27(24)28/h1-3,5-8,10-13,23,25,29-30,35-36H,4,9,14-21H2
InChIKeyNOYPZFUEJVAXPV-UHFFFAOYSA-N
XLogP4.68
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

{3-(2-Fluorobenzyl)-1-[(3'-methyl-2-biphenylyl)carbonyl]-3-piperidinyl}methanol
CID 45187271
(4-Benzyl-4-hydroxypiperidin-1-yl)-naphthalen-1-ylmethanone
CID 118734424
[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685777
[(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-naphthoyl)pyrrolidin-3-yl]methanol
CID 72924945
{4-Benzyl-1-[(3'-fluoro-3-biphenylyl)carbonyl]-4-piperidinyl}methanol
CID 25446173
(3S*,4S*)-1-(4-fluorobenzoyl)-4-(2-naphthyl)piperidin-3-ol
CID 56700784
6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 171359865
1-(1-Naphthoyl)-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(SR)-carboxypyrrolidine
CID 9804299
1-(1-Naphthoyl)-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(SR)-(cyclopropyl)pyrrolidine
CID 9825309
[3-Tert-butyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 9847651
[(3R,4S)-3-(ethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 12042730
[(3R,4S)-3-(dimethoxymethyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 12042744

Frequently Asked Questions

What is the IUPAC name of [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 18723488) is [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(C(O)CCCO)C1.
What is the InChIKey of [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is NOYPZFUEJVAXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O3/c32-26-12-10-22(11-13-26)23-14-16-33(17-15-23)19-25-20-34(21-29(25)30(36)9-4-18-35)31(37)28-8-3-6-24-5-1-2-7-27(24)28/h1-3,5-8,10-13,23,25,29-30,35-36H,4,9,14-21H2.
What are the key properties of [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 504.65 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-dihydroxybutyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 18723488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).