(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine

C22H23F3N4 — CID 144537140

IUPAC(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine
SMILES[H]/N=C(C(=C)/C(C)=C\Nc1cccc(C(F)(F)F)c1)\C(=C\CN)Nc1ccccc1
InChIInChI=1S/C22H23F3N4/c1-15(14-28-19-10-6-7-17(13-19)22(23,24)25)16(2)21(27)20(11-12-26)29-18-8-4-3-5-9-18/h3-11,13-14,27-29H,2,12,26H2,1H3/b15-14-,20-11-,27-21-
InChIKeySIFOMQQXVULFGG-XNLILCHLSA-N
MW400.45 g/mol
LogP5.55
Rot. Bonds8

About (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine

(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine (PubChem CID 144537140) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine.

Molecular Properties

Compound Name(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine
PubChem CID144537140
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine
SMILES[H]/N=C(C(=C)/C(C)=C\Nc1cccc(C(F)(F)F)c1)\C(=C\CN)Nc1ccccc1
InChIInChI=1S/C22H23F3N4/c1-15(14-28-19-10-6-7-17(13-19)22(23,24)25)16(2)21(27)20(11-12-26)29-18-8-4-3-5-9-18/h3-11,13-14,27-29H,2,12,26H2,1H3/b15-14-,20-11-,27-21-
InChIKeySIFOMQQXVULFGG-XNLILCHLSA-N
XLogP5.55
TPSA73.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine?
The IUPAC name of (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine (CID 144537140) is (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine.
What is the SMILES notation for (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine?
The canonical SMILES for (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine is [H]/N=C(C(=C)/C(C)=C\Nc1cccc(C(F)(F)F)c1)\C(=C\CN)Nc1ccccc1.
What is the InChIKey of (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine?
The InChIKey is SIFOMQQXVULFGG-XNLILCHLSA-N. The full InChI is InChI=1S/C22H23F3N4/c1-15(14-28-19-10-6-7-17(13-19)22(23,24)25)16(2)21(27)20(11-12-26)29-18-8-4-3-5-9-18/h3-11,13-14,27-29H,2,12,26H2,1H3/b15-14-,20-11-,27-21-.
What are the key properties of (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine?
(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine has a molecular weight of 400.45 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine is sourced from PubChem (CID 144537140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).