(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine

C25H29F3N2O — CID 70211297

IUPAC(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
SMILESCOc1ccc(C(C)(C)C#CC(F)(F)F)cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1
InChIInChI=1S/C25H29F3N2O/c1-24(2,13-14-25(26,27)28)21-11-12-22(31-3)20(17-21)16-19-10-7-15-30(29)23(19)18-8-5-4-6-9-18/h4-6,8-9,11-12,17,19,23H,7,10,15-16,29H2,1-3H3/t19-,23+/m0/s1
InChIKeyLBSMOUMVZBVTJR-WMZHIEFXSA-N
MW430.51 g/mol
LogP5.41
Rot. Bonds5

About (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine

(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine (PubChem CID 70211297) has the molecular formula C25H29F3N2O and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
PubChem CID70211297
Molecular FormulaC25H29F3N2O
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
SMILESCOc1ccc(C(C)(C)C#CC(F)(F)F)cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1
InChIInChI=1S/C25H29F3N2O/c1-24(2,13-14-25(26,27)28)21-11-12-22(31-3)20(17-21)16-19-10-7-15-30(29)23(19)18-8-5-4-6-9-18/h4-6,8-9,11-12,17,19,23H,7,10,15-16,29H2,1-3H3/t19-,23+/m0/s1
InChIKeyLBSMOUMVZBVTJR-WMZHIEFXSA-N
XLogP5.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine (CID 70211297) is (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine is COc1ccc(C(C)(C)C#CC(F)(F)F)cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine?
The InChIKey is LBSMOUMVZBVTJR-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H29F3N2O/c1-24(2,13-14-25(26,27)28)21-11-12-22(31-3)20(17-21)16-19-10-7-15-30(29)23(19)18-8-5-4-6-9-18/h4-6,8-9,11-12,17,19,23H,7,10,15-16,29H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine?
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine has a molecular weight of 430.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 70211297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).