4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde

C27H28F9N7O — CID 58966540

About 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde

4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde (PubChem CID 58966540) has the molecular formula C27H28F9N7O and a molecular weight of 637.55 g/mol. Its IUPAC name is 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde
• PubChem CID: 58966540
• Molecular Formula: C27H28F9N7O
• Molecular Weight: 637.55 g/mol
• Exact Mass: 637.22
• IUPAC Name: 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCN(C=O)CC1
• InChI: InChI=1S/C27H28F9N7O/c1-3-23(42-8-6-41(16-44)7-9-42)22-5-4-19(25(28,29)30)12-18(22)15-43(24-37-39-40(2)38-24)14-17-10-20(26(31,32)33)13-21(11-17)27(34,35)36/h4-5,10-13,16,23H,3,6-9,14-15H2,1-2H3
• InChIKey: ROWHCXKZSUZSRV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde (CID 58966540) is 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde.

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

The canonical SMILES for 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCN(C=O)CC1.

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

The InChIKey is ROWHCXKZSUZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F9N7O/c1-3-23(42-8-6-41(16-44)7-9-42)22-5-4-19(25(28,29)30)12-18(22)15-43(24-37-39-40(2)38-24)14-17-10-20(26(31,32)33)13-21(11-17)27(34,35)36/h4-5,10-13,16,23H,3,6-9,14-15H2,1-2H3.

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

4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde has a molecular weight of 637.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 58966540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).