(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine

C25H37F3N4 — CID 156578570

IUPAC(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
SMILESC=CC(N/C=C\CNC/C=C(\N=C\CC)C1=CC(C)=CCC1)(/C(=C/C)CNC)C(F)(F)F
InChIInChI=1S/C25H37F3N4/c1-6-14-31-23(21-12-9-11-20(4)18-21)13-17-30-15-10-16-32-24(8-3,25(26,27)28)22(7-2)19-29-5/h7-8,10-11,13-14,16,18,29-30,32H,3,6,9,12,15,17,19H2,1-2,4-5H3/b16-10-,22-7+,23-13-,31-14+
InChIKeyGIZLVMALQBSOMK-KVJFCYHWSA-N
MW450.59 g/mol
LogP5.36
Rot. Bonds13

About (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine

(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine (PubChem CID 156578570) has the molecular formula C25H37F3N4 and a molecular weight of 450.59 g/mol. Its IUPAC name is (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine.

Molecular Properties

Compound Name(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
PubChem CID156578570
Molecular FormulaC25H37F3N4
Molecular Weight450.59 g/mol
Exact Mass450.30
IUPAC Name(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
SMILESC=CC(N/C=C\CNC/C=C(\N=C\CC)C1=CC(C)=CCC1)(/C(=C/C)CNC)C(F)(F)F
InChIInChI=1S/C25H37F3N4/c1-6-14-31-23(21-12-9-11-20(4)18-21)13-17-30-15-10-16-32-24(8-3,25(26,27)28)22(7-2)19-29-5/h7-8,10-11,13-14,16,18,29-30,32H,3,6,9,12,15,17,19H2,1-2,4-5H3/b16-10-,22-7+,23-13-,31-14+
InChIKeyGIZLVMALQBSOMK-KVJFCYHWSA-N
XLogP5.36
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine?
The IUPAC name of (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine (CID 156578570) is (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine.
What is the SMILES notation for (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine?
The canonical SMILES for (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine is C=CC(N/C=C\CNC/C=C(\N=C\CC)C1=CC(C)=CCC1)(/C(=C/C)CNC)C(F)(F)F.
What is the InChIKey of (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine?
The InChIKey is GIZLVMALQBSOMK-KVJFCYHWSA-N. The full InChI is InChI=1S/C25H37F3N4/c1-6-14-31-23(21-12-9-11-20(4)18-21)13-17-30-15-10-16-32-24(8-3,25(26,27)28)22(7-2)19-29-5/h7-8,10-11,13-14,16,18,29-30,32H,3,6,9,12,15,17,19H2,1-2,4-5H3/b16-10-,22-7+,23-13-,31-14+.
What are the key properties of (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine?
(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine has a molecular weight of 450.59 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine is sourced from PubChem (CID 156578570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).