4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine

C24H32F3N5 — CID 168937136

IUPAC4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine
SMILESC/C=C\N=C1\C=C(CNC2=CNCC(C(F)(F)F)=C2N2CCNC(C)C2)C=C\C1=C/CC
InChIInChI=1S/C24H32F3N5/c1-4-6-19-8-7-18(12-21(19)30-9-5-2)13-31-22-15-28-14-20(24(25,26)27)23(22)32-11-10-29-17(3)16-32/h5-9,12,15,17,28-29,31H,4,10-11,13-14,16H2,1-3H3/b9-5-,19-6+,30-21-
InChIKeyACJUPBSXIMRDSQ-FQRKJXGQSA-N
MW447.55 g/mol
LogP3.94
Rot. Bonds6

About 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine

4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine (PubChem CID 168937136) has the molecular formula C24H32F3N5 and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine.

Molecular Properties

Compound Name4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine
PubChem CID168937136
Molecular FormulaC24H32F3N5
Molecular Weight447.55 g/mol
Exact Mass447.26
IUPAC Name4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine
SMILESC/C=C\N=C1\C=C(CNC2=CNCC(C(F)(F)F)=C2N2CCNC(C)C2)C=C\C1=C/CC
InChIInChI=1S/C24H32F3N5/c1-4-6-19-8-7-18(12-21(19)30-9-5-2)13-31-22-15-28-14-20(24(25,26)27)23(22)32-11-10-29-17(3)16-32/h5-9,12,15,17,28-29,31H,4,10-11,13-14,16H2,1-3H3/b9-5-,19-6+,30-21-
InChIKeyACJUPBSXIMRDSQ-FQRKJXGQSA-N
XLogP3.94
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine?
The IUPAC name of 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine (CID 168937136) is 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine.
What is the SMILES notation for 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine?
The canonical SMILES for 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine is C/C=C\N=C1\C=C(CNC2=CNCC(C(F)(F)F)=C2N2CCNC(C)C2)C=C\C1=C/CC.
What is the InChIKey of 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine?
The InChIKey is ACJUPBSXIMRDSQ-FQRKJXGQSA-N. The full InChI is InChI=1S/C24H32F3N5/c1-4-6-19-8-7-18(12-21(19)30-9-5-2)13-31-22-15-28-14-20(24(25,26)27)23(22)32-11-10-29-17(3)16-32/h5-9,12,15,17,28-29,31H,4,10-11,13-14,16H2,1-3H3/b9-5-,19-6+,30-21-.
What are the key properties of 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine?
4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine has a molecular weight of 447.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).