1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine

C27H35F6N7 — CID 143578975

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine (PubChem CID 143578975) has the molecular formula C27H35F6N7 and a molecular weight of 571.61 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
• PubChem CID: 143578975
• Molecular Formula: C27H35F6N7
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
• SMILES: CCc1cnc(N(CC)CC2CCCC2)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N=N/C)c1
• InChI: InChI=1S/C27H35F6N7/c1-4-18-10-21(24(36-14-18)39(5-2)15-19-8-6-7-9-19)17-40(25(34)37-38-35-3)16-20-11-22(26(28,29)30)13-23(12-20)27(31,32)33/h10-14,19H,4-9,15-17H2,1-3H3,(H2,34,35,37)
• InChIKey: DVXPWUALEHQENT-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 82.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine (CID 143578975) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine is CCc1cnc(N(CC)CC2CCCC2)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N=N/C)c1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?

The InChIKey is DVXPWUALEHQENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F6N7/c1-4-18-10-21(24(36-14-18)39(5-2)15-19-8-6-7-9-19)17-40(25(34)37-38-35-3)16-20-11-22(26(28,29)30)13-23(12-20)27(31,32)33/h10-14,19H,4-9,15-17H2,1-3H3,(H2,34,35,37).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine has a molecular weight of 571.61 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine is sourced from PubChem (CID 143578975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).