N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

C25H28F6IN7 — CID 24759161

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24759161) has the molecular formula C25H28F6IN7 and a molecular weight of 667.44 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 24759161
• Molecular Formula: C25H28F6IN7
• Molecular Weight: 667.44 g/mol
• Exact Mass: 667.14
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(I)cnc2CCNCC2CCCC2)n1
• InChI: InChI=1S/C25H28F6IN7/c1-38-36-23(35-37-38)39(14-17-8-19(24(26,27)28)11-20(9-17)25(29,30)31)15-18-10-21(32)13-34-22(18)6-7-33-12-16-4-2-3-5-16/h8-11,13,16,33H,2-7,12,14-15H2,1H3
• InChIKey: WBTAUHJGMPJCGF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.44
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (CID 24759161) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(I)cnc2CCNCC2CCCC2)n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is WBTAUHJGMPJCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6IN7/c1-38-36-23(35-37-38)39(14-17-8-19(24(26,27)28)11-20(9-17)25(29,30)31)15-18-10-21(32)13-34-22(18)6-7-33-12-16-4-2-3-5-16/h8-11,13,16,33H,2-7,12,14-15H2,1H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 667.44 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-(cyclopentylmethylamino)ethyl]-5-iodo-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24759161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).