1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one

C30H40FN3O2 — CID 67157572

IUPAC1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CN2CCCCC2)N1c1ccc(OCCCN2CCCC(c3ccccc3)C2)c(F)c1
InChIInChI=1S/C30H40FN3O2/c31-28-21-26(34-27(13-15-30(34)35)23-33-16-5-2-6-17-33)12-14-29(28)36-20-8-19-32-18-7-11-25(22-32)24-9-3-1-4-10-24/h1,3-4,9-10,12,14,21,25,27H,2,5-8,11,13,15-20,22-23H2
InChIKeyBWQFWPYHWHKBFY-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.46
Rot. Bonds9

About 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one

1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 67157572) has the molecular formula C30H40FN3O2 and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID67157572
Molecular FormulaC30H40FN3O2
Molecular Weight493.67 g/mol
Exact Mass493.31
IUPAC Name1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CN2CCCCC2)N1c1ccc(OCCCN2CCCC(c3ccccc3)C2)c(F)c1
InChIInChI=1S/C30H40FN3O2/c31-28-21-26(34-27(13-15-30(34)35)23-33-16-5-2-6-17-33)12-14-29(28)36-20-8-19-32-18-7-11-25(22-32)24-9-3-1-4-10-24/h1,3-4,9-10,12,14,21,25,27H,2,5-8,11,13,15-20,22-23H2
InChIKeyBWQFWPYHWHKBFY-UHFFFAOYSA-N
XLogP5.46
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157797
(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 16662600
1-[3-[4-(2-adamantyl)-2-fluorophenoxy]propyl]piperidine
CID 91549016
(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one
CID 16662455
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
4-[1-[3-(2-fluorophenoxy)propyl]piperidin-3-yl]pyrimidine
CID 110114943
3-phenyl-1-propylpiperidine
CID 12937946
(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
CID 142669091
1-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 107686584
1-(3-cyclohexylpropyl)-4-(3-fluoro-4-phenylmethoxyphenyl)piperazine
CID 23111415
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 67157572) is 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one is O=C1CCC(CN2CCCCC2)N1c1ccc(OCCCN2CCCC(c3ccccc3)C2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is BWQFWPYHWHKBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O2/c31-28-21-26(34-27(13-15-30(34)35)23-33-16-5-2-6-17-33)12-14-29(28)36-20-8-19-32-18-7-11-25(22-32)24-9-3-1-4-10-24/h1,3-4,9-10,12,14,21,25,27H,2,5-8,11,13,15-20,22-23H2.
What are the key properties of 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one?
1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 493.67 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-(3-phenylpiperidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 67157572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).