(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine

C28H39F5N4 — CID 166907303

IUPAC(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine
SMILESC=CC(C)CN(C(=C)C(=C)C(=C)NC(/C=C\C(=C/C)C(F)F)=C(/C)C/C=C(\N=C\C)C(F)(F)F)N(C)C
InChIInChI=1S/C28H39F5N4/c1-11-19(4)18-37(36(9)10)23(8)21(6)22(7)35-25(16-15-24(12-2)27(29)30)20(5)14-17-26(34-13-3)28(31,32)33/h11-13,15-17,19,27,35H,1,6-8,14,18H2,2-5,9-10H3/b16-15-,24-12+,25-20-,26-17-,34-13+
InChIKeyQDLDDNPBXVFGNE-VTVFIZGYSA-N
MW526.64 g/mol
LogP7.73
Rot. Bonds15

About (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine

(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine (PubChem CID 166907303) has the molecular formula C28H39F5N4 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine.

Molecular Properties

Compound Name(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine
PubChem CID166907303
Molecular FormulaC28H39F5N4
Molecular Weight526.64 g/mol
Exact Mass526.31
IUPAC Name(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine
SMILESC=CC(C)CN(C(=C)C(=C)C(=C)NC(/C=C\C(=C/C)C(F)F)=C(/C)C/C=C(\N=C\C)C(F)(F)F)N(C)C
InChIInChI=1S/C28H39F5N4/c1-11-19(4)18-37(36(9)10)23(8)21(6)22(7)35-25(16-15-24(12-2)27(29)30)20(5)14-17-26(34-13-3)28(31,32)33/h11-13,15-17,19,27,35H,1,6-8,14,18H2,2-5,9-10H3/b16-15-,24-12+,25-20-,26-17-,34-13+
InChIKeyQDLDDNPBXVFGNE-VTVFIZGYSA-N
XLogP7.73
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine?
The IUPAC name of (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine (CID 166907303) is (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine.
What is the SMILES notation for (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine?
The canonical SMILES for (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine is C=CC(C)CN(C(=C)C(=C)C(=C)NC(/C=C\C(=C/C)C(F)F)=C(/C)C/C=C(\N=C\C)C(F)(F)F)N(C)C.
What is the InChIKey of (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine?
The InChIKey is QDLDDNPBXVFGNE-VTVFIZGYSA-N. The full InChI is InChI=1S/C28H39F5N4/c1-11-19(4)18-37(36(9)10)23(8)21(6)22(7)35-25(16-15-24(12-2)27(29)30)20(5)14-17-26(34-13-3)28(31,32)33/h11-13,15-17,19,27,35H,1,6-8,14,18H2,2-5,9-10H3/b16-15-,24-12+,25-20-,26-17-,34-13+.
What are the key properties of (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine?
(2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine has a molecular weight of 526.64 g/mol, XLogP of 7.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z,9Z)-3-(difluoromethyl)-N-[4-[dimethylamino(2-methylbut-3-enyl)amino]-3-methylidenepenta-1,4-dien-2-yl]-10-(ethylideneamino)-11,11,11-trifluoro-7-methylundeca-2,4,6,9-tetraen-6-amine is sourced from PubChem (CID 166907303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).