1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde

C19H27FN4O3 — CID 142176725

IUPAC1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde
SMILESCNCC1CCN(Cc2ccc(F)cc2)CC1.O=CO.O=Cc1cn[nH]c1
InChIInChI=1S/C14H21FN2.C4H4N2O.CH2O2/c1-16-10-12-6-8-17(9-7-12)11-13-2-4-14(15)5-3-13;7-3-4-1-5-6-2-4;2-1-3/h2-5,12,16H,6-11H2,1H3;1-3H,(H,5,6);1H,(H,2,3)
InChIKeyLRXCANVYBSCKDX-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.18
Rot. Bonds5

About 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde (PubChem CID 142176725) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde
PubChem CID142176725
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde
SMILESCNCC1CCN(Cc2ccc(F)cc2)CC1.O=CO.O=Cc1cn[nH]c1
InChIInChI=1S/C14H21FN2.C4H4N2O.CH2O2/c1-16-10-12-6-8-17(9-7-12)11-13-2-4-14(15)5-3-13;7-3-4-1-5-6-2-4;2-1-3/h2-5,12,16H,6-11H2,1H3;1-3H,(H,5,6);1H,(H,2,3)
InChIKeyLRXCANVYBSCKDX-UHFFFAOYSA-N
XLogP2.18
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde (CID 142176725) is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde is CNCC1CCN(Cc2ccc(F)cc2)CC1.O=CO.O=Cc1cn[nH]c1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde?
The InChIKey is LRXCANVYBSCKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2.C4H4N2O.CH2O2/c1-16-10-12-6-8-17(9-7-12)11-13-2-4-14(15)5-3-13;7-3-4-1-5-6-2-4;2-1-3/h2-5,12,16H,6-11H2,1H3;1-3H,(H,5,6);1H,(H,2,3).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde?
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde has a molecular weight of 378.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;formic acid;1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 142176725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).