N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C29H31F9N8 — CID 58966549

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966549) has the molecular formula C29H31F9N8 and a molecular weight of 662.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 58966549
• Molecular Formula: C29H31F9N8
• Molecular Weight: 662.61 g/mol
• Exact Mass: 662.25
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N(CC)Cc1cnn(C)c1
• InChI: InChI=1S/C29H31F9N8/c1-5-25(45(6-2)16-19-13-39-43(3)14-19)24-8-7-21(27(30,31)32)11-20(24)17-46(26-40-42-44(4)41-26)15-18-9-22(28(33,34)35)12-23(10-18)29(36,37)38/h7-14,25H,5-6,15-17H2,1-4H3
• InChIKey: SGVDZDQVCZXIQG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 67.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966549) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N(CC)Cc1cnn(C)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is SGVDZDQVCZXIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9N8/c1-5-25(45(6-2)16-19-13-39-43(3)14-19)24-8-7-21(27(30,31)32)11-20(24)17-46(26-40-42-44(4)41-26)15-18-9-22(28(33,34)35)12-23(10-18)29(36,37)38/h7-14,25H,5-6,15-17H2,1-4H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 662.61 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).