N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C29H35F9N8 — CID 24852211

About N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24852211) has the molecular formula C29H35F9N8 and a molecular weight of 666.64 g/mol. Its IUPAC name is N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 24852211
• Molecular Formula: C29H35F9N8
• Molecular Weight: 666.64 g/mol
• Exact Mass: 666.28
• IUPAC Name: N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2CCNCC2CCC(CCN)CC2)n1
• InChI: InChI=1S/C29H35F9N8/c1-45-43-26(42-44-45)46(16-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35)17-21-12-24(29(36,37)38)15-41-25(21)7-9-40-14-19-4-2-18(3-5-19)6-8-39/h10-13,15,18-19,40H,2-9,14,16-17,39H2,1H3
• InChIKey: MMNUCPZOVKIPLK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24852211) is N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cnc2CCNCC2CCC(CCN)CC2)n1.

What is the InChIKey of N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is MMNUCPZOVKIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F9N8/c1-45-43-26(42-44-45)46(16-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35)17-21-12-24(29(36,37)38)15-41-25(21)7-9-40-14-19-4-2-18(3-5-19)6-8-39/h10-13,15,18-19,40H,2-9,14,16-17,39H2,1H3.

What are the key properties of N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 666.64 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[[4-(2-aminoethyl)cyclohexyl]methylamino]ethyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24852211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).