1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine

C20H27FN4 — CID 45190557

IUPAC1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine
SMILESC=CCn1cc(CNC2CCCN(Cc3ccccc3F)C2)c(C)n1
InChIInChI=1S/C20H27FN4/c1-3-10-25-14-18(16(2)23-25)12-22-19-8-6-11-24(15-19)13-17-7-4-5-9-20(17)21/h3-5,7,9,14,19,22H,1,6,8,10-13,15H2,2H3
InChIKeyMFGJCQSTPJIQAZ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.27
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine

1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine (PubChem CID 45190557) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine
PubChem CID45190557
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine
SMILESC=CCn1cc(CNC2CCCN(Cc3ccccc3F)C2)c(C)n1
InChIInChI=1S/C20H27FN4/c1-3-10-25-14-18(16(2)23-25)12-22-19-8-6-11-24(15-19)13-17-7-4-5-9-20(17)21/h3-5,7,9,14,19,22H,1,6,8,10-13,15H2,2H3
InChIKeyMFGJCQSTPJIQAZ-UHFFFAOYSA-N
XLogP3.27
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine (CID 45190557) is 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine is C=CCn1cc(CNC2CCCN(Cc3ccccc3F)C2)c(C)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine?
The InChIKey is MFGJCQSTPJIQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-3-10-25-14-18(16(2)23-25)12-22-19-8-6-11-24(15-19)13-17-7-4-5-9-20(17)21/h3-5,7,9,14,19,22H,1,6,8,10-13,15H2,2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine?
1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine has a molecular weight of 342.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 45190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).