(2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

C22H24F4N6O — CID 10027393

IUPAC(2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFC(F)(F)c1nnnn1-c1ccc(OCC[18F])c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C22H24F4N6O/c23-10-12-33-19-9-8-17(32-21(22(24,25)26)29-30-31-32)13-16(19)14-28-18-7-4-11-27-20(18)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,20,27-28H,4,7,10-12,14H2/t18-,20-/m0/s1/i23-1
InChIKeyXEQIZPQHPUZFHX-DTMBSGAKSA-N
MW463.47 g/mol
LogP3.61
Rot. Bonds8

About (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 10027393) has the molecular formula C22H24F4N6O and a molecular weight of 463.47 g/mol. Its IUPAC name is (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID10027393
Molecular FormulaC22H24F4N6O
Molecular Weight463.47 g/mol
Exact Mass463.20
IUPAC Name(2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFC(F)(F)c1nnnn1-c1ccc(OCC[18F])c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C22H24F4N6O/c23-10-12-33-19-9-8-17(32-21(22(24,25)26)29-30-31-32)13-16(19)14-28-18-7-4-11-27-20(18)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,20,27-28H,4,7,10-12,14H2/t18-,20-/m0/s1/i23-1
InChIKeyXEQIZPQHPUZFHX-DTMBSGAKSA-N
XLogP3.61
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 10027393) is (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is FC(F)(F)c1nnnn1-c1ccc(OCC[18F])c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is XEQIZPQHPUZFHX-DTMBSGAKSA-N. The full InChI is InChI=1S/C22H24F4N6O/c23-10-12-33-19-9-8-17(32-21(22(24,25)26)29-30-31-32)13-16(19)14-28-18-7-4-11-27-20(18)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,20,27-28H,4,7,10-12,14H2/t18-,20-/m0/s1/i23-1.
What are the key properties of (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 463.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-(2-(18F)fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 10027393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).