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

C22H24F4N6O — CID 90820898

IUPAC(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESN[C@H]1CCCN(Cc2cc(-n3nnnc3C(F)(F)F)ccc2OCCF)[C@H]1c1ccccc1
InChIInChI=1S/C22H24F4N6O/c23-10-12-33-19-9-8-17(32-21(22(24,25)26)28-29-30-32)13-16(19)14-31-11-4-7-18(27)20(31)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,20H,4,7,10-12,14,27H2/t18-,20-/m0/s1
InChIKeyQNNQVUOLXQEGFU-ICSRJNTNSA-N
MW464.47 g/mol
LogP3.69
Rot. Bonds7

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

(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 90820898) has the molecular formula C22H24F4N6O and a molecular weight of 464.47 g/mol. Its IUPAC name is (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID90820898
Molecular FormulaC22H24F4N6O
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC Name(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESN[C@H]1CCCN(Cc2cc(-n3nnnc3C(F)(F)F)ccc2OCCF)[C@H]1c1ccccc1
InChIInChI=1S/C22H24F4N6O/c23-10-12-33-19-9-8-17(32-21(22(24,25)26)28-29-30-32)13-16(19)14-31-11-4-7-18(27)20(31)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,20H,4,7,10-12,14,27H2/t18-,20-/m0/s1
InChIKeyQNNQVUOLXQEGFU-ICSRJNTNSA-N
XLogP3.69
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 90820898) is (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is N[C@H]1CCCN(Cc2cc(-n3nnnc3C(F)(F)F)ccc2OCCF)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is QNNQVUOLXQEGFU-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H24F4N6O/c23-10-12-33-19-9-8-17(32-21(22(24,25)26)28-29-30-32)13-16(19)14-31-11-4-7-18(27)20(31)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,20H,4,7,10-12,14,27H2/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 464.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 90820898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).