(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride

C25H35Cl3N4O — CID 67851502

IUPAC(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride
SMILESCOc1ccc(-n2nc(C)c(C)c2C)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C25H32N4O.3ClH/c1-17-18(2)27-29(19(17)3)22-12-13-24(30-4)21(15-22)16-28-14-8-11-23(26)25(28)20-9-6-5-7-10-20;;;/h5-7,9-10,12-13,15,23,25H,8,11,14,16,26H2,1-4H3;3*1H/t23-,25-;;;/m0.../s1
InChIKeyOEOWMHXHESQEHJ-VSOVRHRJSA-N
MW513.94 g/mol
LogP5.74
Rot. Bonds5

About (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride

(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride (PubChem CID 67851502) has the molecular formula C25H35Cl3N4O and a molecular weight of 513.94 g/mol. Its IUPAC name is (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride.

Molecular Properties

Compound Name(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride
PubChem CID67851502
Molecular FormulaC25H35Cl3N4O
Molecular Weight513.94 g/mol
Exact Mass512.19
IUPAC Name(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride
SMILESCOc1ccc(-n2nc(C)c(C)c2C)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C25H32N4O.3ClH/c1-17-18(2)27-29(19(17)3)22-12-13-24(30-4)21(15-22)16-28-14-8-11-23(26)25(28)20-9-6-5-7-10-20;;;/h5-7,9-10,12-13,15,23,25H,8,11,14,16,26H2,1-4H3;3*1H/t23-,25-;;;/m0.../s1
InChIKeyOEOWMHXHESQEHJ-VSOVRHRJSA-N
XLogP5.74
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride?
The IUPAC name of (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride (CID 67851502) is (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride.
What is the SMILES notation for (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride?
The canonical SMILES for (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride is COc1ccc(-n2nc(C)c(C)c2C)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.Cl.Cl.Cl.
What is the InChIKey of (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride?
The InChIKey is OEOWMHXHESQEHJ-VSOVRHRJSA-N. The full InChI is InChI=1S/C25H32N4O.3ClH/c1-17-18(2)27-29(19(17)3)22-12-13-24(30-4)21(15-22)16-28-14-8-11-23(26)25(28)20-9-6-5-7-10-20;;;/h5-7,9-10,12-13,15,23,25H,8,11,14,16,26H2,1-4H3;3*1H/t23-,25-;;;/m0.../s1.
What are the key properties of (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride?
(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride has a molecular weight of 513.94 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride is sourced from PubChem (CID 67851502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).