(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine

C28H39F3N4 — CID 176691438

IUPAC(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C(\C=C(/C)CC)C(F)(F)F)N2CCNCC2)C=C/C1=C\CC
InChIInChI=1S/C28H39F3N4/c1-6-10-23-12-11-22(19-26(23)33-13-7-2)20-34-25(9-4)27(35-16-14-32-15-17-35)24(28(29,30)31)18-21(5)8-3/h7,9-13,18-19,32,34H,6,8,14-17,20H2,1-5H3/b13-7-,21-18+,23-10+,25-9+,27-24-,33-26+
InChIKeyCLZSGITZTWGNEN-DTQOUCMQSA-N
MW488.64 g/mol
LogP6.36
Rot. Bonds9

About (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine

(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine (PubChem CID 176691438) has the molecular formula C28H39F3N4 and a molecular weight of 488.64 g/mol. Its IUPAC name is (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine
PubChem CID176691438
Molecular FormulaC28H39F3N4
Molecular Weight488.64 g/mol
Exact Mass488.31
IUPAC Name(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C(\C=C(/C)CC)C(F)(F)F)N2CCNCC2)C=C/C1=C\CC
InChIInChI=1S/C28H39F3N4/c1-6-10-23-12-11-22(19-26(23)33-13-7-2)20-34-25(9-4)27(35-16-14-32-15-17-35)24(28(29,30)31)18-21(5)8-3/h7,9-13,18-19,32,34H,6,8,14-17,20H2,1-5H3/b13-7-,21-18+,23-10+,25-9+,27-24-,33-26+
InChIKeyCLZSGITZTWGNEN-DTQOUCMQSA-N
XLogP6.36
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine with MolForge

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Related Compounds

(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine
CID 130389633
(E,3E)-N-[(E)-but-1-enyl]-3-[1-(2,5-dimethylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)hex-4-en-2-imine;(2E,4E)-2-[(E)-2-methylpent-1-enyl]hepta-2,4-dienenitrile
CID 168186095
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
CID 168936923
3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168936998
N-[[6-chloro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-fluoro-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937038
N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937047
N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937072
N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937088
N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168937108
4-(1,4-diazepan-1-yl)-N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937117
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine (CID 176691438) is (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C(\C=C(/C)CC)C(F)(F)F)N2CCNCC2)C=C/C1=C\CC.
What is the InChIKey of (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine?
The InChIKey is CLZSGITZTWGNEN-DTQOUCMQSA-N. The full InChI is InChI=1S/C28H39F3N4/c1-6-10-23-12-11-22(19-26(23)33-13-7-2)20-34-25(9-4)27(35-16-14-32-15-17-35)24(28(29,30)31)18-21(5)8-3/h7,9-13,18-19,32,34H,6,8,14-17,20H2,1-5H3/b13-7-,21-18+,23-10+,25-9+,27-24-,33-26+.
What are the key properties of (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine?
(2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine has a molecular weight of 488.64 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-5-(trifluoromethyl)nona-2,4,6-trien-3-amine is sourced from PubChem (CID 176691438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).