N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O5 — CID 118746709

About N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746709) has the molecular formula C22H29F6N5O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746709
• Molecular Formula: C22H29F6N5O5
• Molecular Weight: 557.49 g/mol
• Exact Mass: 557.21
• IUPAC Name: N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCc2c(nnn2C)C1COCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N5O.2C2HF3O2/c1-21(2)11-12-23-10-9-16-18(19-20-22(16)3)17(23)14-24-13-15-7-5-4-6-8-15;2*3-2(4,5)1(6)7/h4-8,17H,9-14H2,1-3H3;2*(H,6,7)
• InChIKey: HHHCJKLBZZILRV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746709) is N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCc2c(nnn2C)C1COCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HHHCJKLBZZILRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.2C2HF3O2/c1-21(2)11-12-23-10-9-16-18(19-20-22(16)3)17(23)14-24-13-15-7-5-4-6-8-15;2*3-2(4,5)1(6)7/h4-8,17H,9-14H2,1-3H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).