(4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate

C55H62F5N7O3 — CID 142984158

IUPAC(4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate
SMILESC=CC/C(=C\C=C/C/C=C\C)N(C(=C)CC)C(C)/C=C/C.CCF.CF.[H]/N=C(\OC)c1ccc(N(c2ccc(-c3nnc(C)o3)cc2)c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1
InChIInChI=1S/C32H23F3N6O3.C20H31N.C2H5F.CH3F/c1-19-37-38-29(43-19)22-7-15-26(16-8-22)41(25-13-5-20(6-14-25)28(36)42-2)27-17-9-23(10-18-27)31-40-39-30(44-31)21-3-11-24(12-4-21)32(33,34)35;1-7-11-12-13-14-17-20(16-9-3)21(18(5)10-4)19(6)15-8-2;1-2-3;1-2/h3-18,36H,1-2H3;7-9,11,13-15,17,19H,3,5,10,12,16H2,1-2,4,6H3;2H2,1H3;1H3/b36-28-;11-7-,14-13-,15-8+,20-17+;;
InChIKeyITLURVHQWXFCNI-XFCPZLORSA-N
MW964.14 g/mol
LogP15.94
Rot. Bonds17

About (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate

(4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate (PubChem CID 142984158) has the molecular formula C55H62F5N7O3 and a molecular weight of 964.14 g/mol. Its IUPAC name is (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate.

Molecular Properties

Compound Name(4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate
PubChem CID142984158
Molecular FormulaC55H62F5N7O3
Molecular Weight964.14 g/mol
Exact Mass963.48
IUPAC Name(4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate
SMILESC=CC/C(=C\C=C/C/C=C\C)N(C(=C)CC)C(C)/C=C/C.CCF.CF.[H]/N=C(\OC)c1ccc(N(c2ccc(-c3nnc(C)o3)cc2)c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1
InChIInChI=1S/C32H23F3N6O3.C20H31N.C2H5F.CH3F/c1-19-37-38-29(43-19)22-7-15-26(16-8-22)41(25-13-5-20(6-14-25)28(36)42-2)27-17-9-23(10-18-27)31-40-39-30(44-31)21-3-11-24(12-4-21)32(33,34)35;1-7-11-12-13-14-17-20(16-9-3)21(18(5)10-4)19(6)15-8-2;1-2-3;1-2/h3-18,36H,1-2H3;7-9,11,13-15,17,19H,3,5,10,12,16H2,1-2,4,6H3;2H2,1H3;1H3/b36-28-;11-7-,14-13-,15-8+,20-17+;;
InChIKeyITLURVHQWXFCNI-XFCPZLORSA-N
XLogP15.94
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.14
LogP ≤ 515.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate?
The IUPAC name of (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate (CID 142984158) is (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate.
What is the SMILES notation for (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate?
The canonical SMILES for (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate is C=CC/C(=C\C=C/C/C=C\C)N(C(=C)CC)C(C)/C=C/C.CCF.CF.[H]/N=C(\OC)c1ccc(N(c2ccc(-c3nnc(C)o3)cc2)c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1.
What is the InChIKey of (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate?
The InChIKey is ITLURVHQWXFCNI-XFCPZLORSA-N. The full InChI is InChI=1S/C32H23F3N6O3.C20H31N.C2H5F.CH3F/c1-19-37-38-29(43-19)22-7-15-26(16-8-22)41(25-13-5-20(6-14-25)28(36)42-2)27-17-9-23(10-18-27)31-40-39-30(44-31)21-3-11-24(12-4-21)32(33,34)35;1-7-11-12-13-14-17-20(16-9-3)21(18(5)10-4)19(6)15-8-2;1-2-3;1-2/h3-18,36H,1-2H3;7-9,11,13-15,17,19H,3,5,10,12,16H2,1-2,4,6H3;2H2,1H3;1H3/b36-28-;11-7-,14-13-,15-8+,20-17+;;.
What are the key properties of (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate?
(4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate has a molecular weight of 964.14 g/mol, XLogP of 15.94, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z,9Z)-N-but-1-en-2-yl-N-[(E)-pent-3-en-2-yl]undeca-1,4,6,9-tetraen-4-amine;fluoroethane;fluoromethane;methyl 4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]anilino]benzenecarboximidate is sourced from PubChem (CID 142984158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).