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

C21H22F4N6O — CID 6914513

IUPAC(2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFC(F)(F)c1nnnn1-c1ccc(OC[18F])c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2/t17-,19-/m0/s1/i22-1
InChIKeyKSKJMSAKVZSMMV-LBXDGNDASA-N
MW449.44 g/mol
LogP3.57
Rot. Bonds7

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

(2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 6914513) has the molecular formula C21H22F4N6O and a molecular weight of 449.44 g/mol. Its IUPAC name is (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID6914513
Molecular FormulaC21H22F4N6O
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name(2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFC(F)(F)c1nnnn1-c1ccc(OC[18F])c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2/t17-,19-/m0/s1/i22-1
InChIKeyKSKJMSAKVZSMMV-LBXDGNDASA-N
XLogP3.57
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.57
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-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 6914513) is (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is FC(F)(F)c1nnnn1-c1ccc(OC[18F])c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is KSKJMSAKVZSMMV-LBXDGNDASA-N. The full InChI is InChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2/t17-,19-/m0/s1/i22-1.
What are the key properties of (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 449.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-((18F)fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 6914513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).