[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C20H27FN2O5 — CID 24761428

IUPAC[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2F)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25FN2O.C2H2O4/c19-17-9-3-2-7-15(17)13-20-10-6-8-16(14-20)18(22)21-11-4-1-5-12-21;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyMJPKYHKVEGQMBM-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.21
Rot. Bonds3

About [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 24761428) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID24761428
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2F)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25FN2O.C2H2O4/c19-17-9-3-2-7-15(17)13-20-10-6-8-16(14-20)18(22)21-11-4-1-5-12-21;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyMJPKYHKVEGQMBM-UHFFFAOYSA-N
XLogP2.21
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-{[1-(3-Phenylpropyl)-3-piperidinyl]carbonyl}azepane oxalate
CID 2930873
1-(2-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine oxalate
CID 2933676
(3-Methyl-piperidin-1-yl)-[1-(3-phenyl-propyl)-piperidin-4-yl]-methanone
CID 647647
Cambridge id 5260289
CID 2838041
1-(3,4-difluorobenzyl)-N,N-diethyl-3-piperidinecarboxamide
CID 2838224
1-(2-fluorobenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide oxalate
CID 2903381
1-(3-Phenylpropyl)-4-(1-piperidinylcarbonyl)piperidine oxalate
CID 2903440
N-benzyl-1-(3-cyclohexen-1-ylmethyl)-N-ethyl-4-piperidinecarboxamide oxalate
CID 2903453
N-benzyl-1-(3-methylbutanoyl)-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2912084
3-(1-Piperidinylcarbonyl)-1-[2-(trifluoromethyl)benzyl]piperidine oxalate
CID 2932263
1-[(1-Benzyl-4-piperidinyl)carbonyl]-4-(3-phenyl-2-propen-1-yl)piperazine oxalate
CID 5731011
1-{[1-(4-Fluorobenzyl)-4-piperidinyl]carbonyl}-4-(3-phenyl-2-propen-1-yl)piperazine oxalate
CID 5731018

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 24761428) is [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is O=C(C1CCCN(Cc2ccccc2F)C1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is MJPKYHKVEGQMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.C2H2O4/c19-17-9-3-2-7-15(17)13-20-10-6-8-16(14-20)18(22)21-11-4-1-5-12-21;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 394.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 24761428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).