[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate

C28H34F3N5O2 — CID 170194463

IUPAC[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate
SMILESCC/C=C/N=C(\C=C(/C)N1CCN[C@H](C)C1)Oc1ccc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H34F3N5O2/c1-5-6-13-33-26(16-21(4)36-15-14-32-20(3)18-36)38-24-11-9-22(10-12-24)34-27(37)35-23-8-7-19(2)25(17-23)28(29,30)31/h6-13,16-17,20,32H,5,14-15,18H2,1-4H3,(H2,34,35,37)/b13-6+,21-16+,33-26+/t20-/m1/s1
InChIKeyXAJBARMSXSWREG-VJHNJZRTSA-N
MW529.61 g/mol
LogP6.56
Rot. Bonds7

About [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate

[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate (PubChem CID 170194463) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate.

Molecular Properties

Compound Name[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate
PubChem CID170194463
Molecular FormulaC28H34F3N5O2
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Name[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate
SMILESCC/C=C/N=C(\C=C(/C)N1CCN[C@H](C)C1)Oc1ccc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H34F3N5O2/c1-5-6-13-33-26(16-21(4)36-15-14-32-20(3)18-36)38-24-11-9-22(10-12-24)34-27(37)35-23-8-7-19(2)25(17-23)28(29,30)31/h6-13,16-17,20,32H,5,14-15,18H2,1-4H3,(H2,34,35,37)/b13-6+,21-16+,33-26+/t20-/m1/s1
InChIKeyXAJBARMSXSWREG-VJHNJZRTSA-N
XLogP6.56
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 152950107
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
3-hydroxy-4-(hydroxymethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 119036533
1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 155191222
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
(2S,4S)-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 120619247
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
N-(3-chloro-4-methylphenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65448449
N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
CID 141148217
N-[4-(3-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119576157
2-(3-methylazetidin-3-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 102611018
2-(4-ethoxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24583920

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate?
The IUPAC name of [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate (CID 170194463) is [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate.
What is the SMILES notation for [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate?
The canonical SMILES for [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate is CC/C=C/N=C(\C=C(/C)N1CCN[C@H](C)C1)Oc1ccc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate?
The InChIKey is XAJBARMSXSWREG-VJHNJZRTSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-5-6-13-33-26(16-21(4)36-15-14-32-20(3)18-36)38-24-11-9-22(10-12-24)34-27(37)35-23-8-7-19(2)25(17-23)28(29,30)31/h6-13,16-17,20,32H,5,14-15,18H2,1-4H3,(H2,34,35,37)/b13-6+,21-16+,33-26+/t20-/m1/s1.
What are the key properties of [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate?
[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate has a molecular weight of 529.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] (E)-N-[(E)-but-1-enyl]-3-[(3R)-3-methylpiperazin-1-yl]but-2-enimidate is sourced from PubChem (CID 170194463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).