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

C21H23F3N6O — CID 57038608

IUPAC(2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccccc1[C@@H](N[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
InChIInChI=1S/C21H23F3N6O/c1-31-17-12-6-5-10-15(17)19(30-20(21(22,23)24)27-28-29-30)26-16-11-7-13-25-18(16)14-8-3-2-4-9-14/h2-6,8-10,12,16,18-19,25-26H,7,11,13H2,1H3/t16-,18-,19-/m0/s1
InChIKeyNWIQLBATYHIPLX-WDSOQIARSA-N
MW432.45 g/mol
LogP3.33
Rot. Bonds6

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

(2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 57038608) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID57038608
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name(2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccccc1[C@@H](N[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
InChIInChI=1S/C21H23F3N6O/c1-31-17-12-6-5-10-15(17)19(30-20(21(22,23)24)27-28-29-30)26-16-11-7-13-25-18(16)14-8-3-2-4-9-14/h2-6,8-10,12,16,18-19,25-26H,7,11,13H2,1H3/t16-,18-,19-/m0/s1
InChIKeyNWIQLBATYHIPLX-WDSOQIARSA-N
XLogP3.33
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine (CID 57038608) is (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine is COc1ccccc1[C@@H](N[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F.
What is the InChIKey of (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is NWIQLBATYHIPLX-WDSOQIARSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-31-17-12-6-5-10-15(17)19(30-20(21(22,23)24)27-28-29-30)26-16-11-7-13-25-18(16)14-8-3-2-4-9-14/h2-6,8-10,12,16,18-19,25-26H,7,11,13H2,1H3/t16-,18-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 432.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(S)-(2-methoxyphenyl)-[5-(trifluoromethyl)tetrazol-1-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 57038608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).