N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine

C24H32F3N7 — CID 136652143

IUPACN-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine
SMILESCC=CC1CC1NCN=C1NC(/C=C/c2cccc(C(F)(F)F)c2)=NC(N2CCN(C)CC2)N1
InChIInChI=1S/C24H32F3N7/c1-3-5-18-15-20(18)28-16-29-22-30-21(31-23(32-22)34-12-10-33(2)11-13-34)9-8-17-6-4-7-19(14-17)24(25,26)27/h3-9,14,18,20,23,28H,10-13,15-16H2,1-2H3,(H2,29,30,31,32)/b5-3?,9-8+
InChIKeyZRNNKZXDVZQXBJ-VIAZZSJPSA-N
MW475.56 g/mol
LogP2.71
Rot. Bonds7

About N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine

N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine (PubChem CID 136652143) has the molecular formula C24H32F3N7 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine
PubChem CID136652143
Molecular FormulaC24H32F3N7
Molecular Weight475.56 g/mol
Exact Mass475.27
IUPAC NameN-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine
SMILESCC=CC1CC1NCN=C1NC(/C=C/c2cccc(C(F)(F)F)c2)=NC(N2CCN(C)CC2)N1
InChIInChI=1S/C24H32F3N7/c1-3-5-18-15-20(18)28-16-29-22-30-21(31-23(32-22)34-12-10-33(2)11-13-34)9-8-17-6-4-7-19(14-17)24(25,26)27/h3-9,14,18,20,23,28H,10-13,15-16H2,1-2H3,(H2,29,30,31,32)/b5-3?,9-8+
InChIKeyZRNNKZXDVZQXBJ-VIAZZSJPSA-N
XLogP2.71
TPSA67.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine?
The IUPAC name of N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine (CID 136652143) is N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine.
What is the SMILES notation for N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine?
The canonical SMILES for N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine is CC=CC1CC1NCN=C1NC(/C=C/c2cccc(C(F)(F)F)c2)=NC(N2CCN(C)CC2)N1.
What is the InChIKey of N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine?
The InChIKey is ZRNNKZXDVZQXBJ-VIAZZSJPSA-N. The full InChI is InChI=1S/C24H32F3N7/c1-3-5-18-15-20(18)28-16-29-22-30-21(31-23(32-22)34-12-10-33(2)11-13-34)9-8-17-6-4-7-19(14-17)24(25,26)27/h3-9,14,18,20,23,28H,10-13,15-16H2,1-2H3,(H2,29,30,31,32)/b5-3?,9-8+.
What are the key properties of N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine?
N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine has a molecular weight of 475.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-methylpiperazin-1-yl)-4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]-2-prop-1-enylcyclopropan-1-amine is sourced from PubChem (CID 136652143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).