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

C21H21F5N6O — CID 18397173

IUPAC(2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFC(F)Oc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H21F5N6O/c22-20(23)33-17-9-8-15(32-19(21(24,25)26)29-30-31-32)11-14(17)12-28-16-7-4-10-27-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,20,27-28H,4,7,10,12H2/t16-,18-/m0/s1
InChIKeyNYKLDVVNVSSSCH-WMZOPIPTSA-N
MW468.43 g/mol
LogP3.87
Rot. Bonds7

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

(2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 18397173) has the molecular formula C21H21F5N6O and a molecular weight of 468.43 g/mol. Its IUPAC name is (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID18397173
Molecular FormulaC21H21F5N6O
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name(2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFC(F)Oc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H21F5N6O/c22-20(23)33-17-9-8-15(32-19(21(24,25)26)29-30-31-32)11-14(17)12-28-16-7-4-10-27-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,20,27-28H,4,7,10,12H2/t16-,18-/m0/s1
InChIKeyNYKLDVVNVSSSCH-WMZOPIPTSA-N
XLogP3.87
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.87
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-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 18397173) is (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is FC(F)Oc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is NYKLDVVNVSSSCH-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H21F5N6O/c22-20(23)33-17-9-8-15(32-19(21(24,25)26)29-30-31-32)11-14(17)12-28-16-7-4-10-27-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,20,27-28H,4,7,10,12H2/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 468.43 g/mol, XLogP of 3.87, 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-(difluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 18397173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).