1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine

C40H66F2N4 — CID 143354785

IUPAC1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine
SMILESC=C(C)CCC(NC(=C)NC(C(=C)N1CC2C(C1C(=C)NC(CCC(C)(F)F)C(=C)C(=C)C)C2(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C40H66F2N4/c1-25(2)20-21-34(38(9,10)11)44-30(8)45-36(31-18-16-15-17-19-31)29(7)46-24-32-35(39(32,12)13)37(46)28(6)43-33(27(5)26(3)4)22-23-40(14,41)42/h31-37,43-45H,1,3,5-8,15-24H2,2,4,9-14H3
InChIKeyMUXQVCJBXLVIOO-UHFFFAOYSA-N
MW640.99 g/mol
LogP9.87
Rot. Bonds18

About 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine

1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine (PubChem CID 143354785) has the molecular formula C40H66F2N4 and a molecular weight of 640.99 g/mol. Its IUPAC name is 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine
PubChem CID143354785
Molecular FormulaC40H66F2N4
Molecular Weight640.99 g/mol
Exact Mass640.53
IUPAC Name1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine
SMILESC=C(C)CCC(NC(=C)NC(C(=C)N1CC2C(C1C(=C)NC(CCC(C)(F)F)C(=C)C(=C)C)C2(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C40H66F2N4/c1-25(2)20-21-34(38(9,10)11)44-30(8)45-36(31-18-16-15-17-19-31)29(7)46-24-32-35(39(32,12)13)37(46)28(6)43-33(27(5)26(3)4)22-23-40(14,41)42/h31-37,43-45H,1,3,5-8,15-24H2,2,4,9-14H3
InChIKeyMUXQVCJBXLVIOO-UHFFFAOYSA-N
XLogP9.87
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
The IUPAC name of 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine (CID 143354785) is 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
The canonical SMILES for 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine is C=C(C)CCC(NC(=C)NC(C(=C)N1CC2C(C1C(=C)NC(CCC(C)(F)F)C(=C)C(=C)C)C2(C)C)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
The InChIKey is MUXQVCJBXLVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66F2N4/c1-25(2)20-21-34(38(9,10)11)44-30(8)45-36(31-18-16-15-17-19-31)29(7)46-24-32-35(39(32,12)13)37(46)28(6)43-33(27(5)26(3)4)22-23-40(14,41)42/h31-37,43-45H,1,3,5-8,15-24H2,2,4,9-14H3.
What are the key properties of 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine has a molecular weight of 640.99 g/mol, XLogP of 9.87, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-cyclohexyl-2-[2-[1-[(7,7-difluoro-2-methyl-3-methylideneoct-1-en-4-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine is sourced from PubChem (CID 143354785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).