N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride

C27H34Cl2F3N9O — CID 67717675

About N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride

N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride (PubChem CID 67717675) has the molecular formula C27H34Cl2F3N9O and a molecular weight of 628.53 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride
• PubChem CID: 67717675
• Molecular Formula: C27H34Cl2F3N9O
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.22
• IUPAC Name: N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride
• SMILES: Cc1nnnn1-c1cc(CO[C@H]2CCCN(Cc3n[nH]nc3CN(C)C)[C@H]2c2ccccc2)cc(C(F)(F)F)c1.Cl.Cl
• InChI: InChI=1S/C27H32F3N9O.2ClH/c1-18-31-35-36-39(18)22-13-19(12-21(14-22)27(28,29)30)17-40-25-10-7-11-38(26(25)20-8-5-4-6-9-20)16-24-23(15-37(2)3)32-34-33-24;;/h4-6,8-9,12-14,25-26H,7,10-11,15-17H2,1-3H3,(H,32,33,34);2*1H/t25-,26-;;/m0../s1
• InChIKey: RCVLUMVHIFEECJ-HWTGJJCHSA-N
• XLogP: 4.94
• TPSA: 100.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride?

The IUPAC name of N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride (CID 67717675) is N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride.

What is the SMILES notation for N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride?

The canonical SMILES for N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride is Cc1nnnn1-c1cc(CO[C@H]2CCCN(Cc3n[nH]nc3CN(C)C)[C@H]2c2ccccc2)cc(C(F)(F)F)c1.Cl.Cl.

What is the InChIKey of N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride?

The InChIKey is RCVLUMVHIFEECJ-HWTGJJCHSA-N. The full InChI is InChI=1S/C27H32F3N9O.2ClH/c1-18-31-35-36-39(18)22-13-19(12-21(14-22)27(28,29)30)17-40-25-10-7-11-38(26(25)20-8-5-4-6-9-20)16-24-23(15-37(2)3)32-34-33-24;;/h4-6,8-9,12-14,25-26H,7,10-11,15-17H2,1-3H3,(H,32,33,34);2*1H/t25-,26-;;/m0../s1.

What are the key properties of N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride?

N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride has a molecular weight of 628.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 67717675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).