1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine

C31H28F9N7 — CID 160936418

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine
SMILESC/N=N/N=C(N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cccc(C#N)c2)c2cc(C(F)(F)F)c(C)cc21
InChIInChI=1S/C31H28F9N7/c1-18-9-24-26(7-4-8-46(27(24)14-25(18)31(38,39)40)16-20-6-3-5-19(10-20)15-41)47(28(42)44-45-43-2)17-21-11-22(29(32,33)34)13-23(12-21)30(35,36)37/h3,5-6,9-14,26H,4,7-8,16-17H2,1-2H3,(H2,42,43,44)/t26-/m0/s1
InChIKeySTXZPDQXIDELTE-SANMLTNESA-N
MW669.60 g/mol
LogP8.58
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine (PubChem CID 160936418) has the molecular formula C31H28F9N7 and a molecular weight of 669.60 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine
PubChem CID160936418
Molecular FormulaC31H28F9N7
Molecular Weight669.60 g/mol
Exact Mass669.23
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine
SMILESC/N=N/N=C(N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cccc(C#N)c2)c2cc(C(F)(F)F)c(C)cc21
InChIInChI=1S/C31H28F9N7/c1-18-9-24-26(7-4-8-46(27(24)14-25(18)31(38,39)40)16-20-6-3-5-19(10-20)15-41)47(28(42)44-45-43-2)17-21-11-22(29(32,33)34)13-23(12-21)30(35,36)37/h3,5-6,9-14,26H,4,7-8,16-17H2,1-2H3,(H2,42,43,44)/t26-/m0/s1
InChIKeySTXZPDQXIDELTE-SANMLTNESA-N
XLogP8.58
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.60
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine (CID 160936418) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine is C/N=N/N=C(N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cccc(C#N)c2)c2cc(C(F)(F)F)c(C)cc21.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine?
The InChIKey is STXZPDQXIDELTE-SANMLTNESA-N. The full InChI is InChI=1S/C31H28F9N7/c1-18-9-24-26(7-4-8-46(27(24)14-25(18)31(38,39)40)16-20-6-3-5-19(10-20)15-41)47(28(42)44-45-43-2)17-21-11-22(29(32,33)34)13-23(12-21)30(35,36)37/h3,5-6,9-14,26H,4,7-8,16-17H2,1-2H3,(H2,42,43,44)/t26-/m0/s1.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine has a molecular weight of 669.60 g/mol, XLogP of 8.58, 6 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-[(5S)-1-[(3-cyanophenyl)methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-2-(methyldiazenyl)guanidine is sourced from PubChem (CID 160936418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).