N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine

C19H27FN4 — CID 128998061

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
SMILESCN(Cc1cccc(F)c1)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C19H27FN4/c1-22(12-15-6-4-8-18(20)10-15)13-16-7-5-9-23(2)19(16)17-11-21-24(3)14-17/h4,6,8,10-11,14,16,19H,5,7,9,12-13H2,1-3H3/t16-,19+/m0/s1
InChIKeyWFLBIJVCDJKETH-QFBILLFUSA-N
MW330.45 g/mol
LogP3.07
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine

N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine (PubChem CID 128998061) has the molecular formula C19H27FN4 and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
PubChem CID128998061
Molecular FormulaC19H27FN4
Molecular Weight330.45 g/mol
Exact Mass330.22
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
SMILESCN(Cc1cccc(F)c1)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C19H27FN4/c1-22(12-15-6-4-8-18(20)10-15)13-16-7-5-9-23(2)19(16)17-11-21-24(3)14-17/h4,6,8,10-11,14,16,19H,5,7,9,12-13H2,1-3H3/t16-,19+/m0/s1
InChIKeyWFLBIJVCDJKETH-QFBILLFUSA-N
XLogP3.07
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine (CID 128998061) is N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine is CN(Cc1cccc(F)c1)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
The InChIKey is WFLBIJVCDJKETH-QFBILLFUSA-N. The full InChI is InChI=1S/C19H27FN4/c1-22(12-15-6-4-8-18(20)10-15)13-16-7-5-9-23(2)19(16)17-11-21-24(3)14-17/h4,6,8,10-11,14,16,19H,5,7,9,12-13H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine?
N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine has a molecular weight of 330.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine is sourced from PubChem (CID 128998061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).