1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C27H36F3N5O2 — CID 89125310

IUPAC1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESC=C/C=C(\C=C/N)CN1CCC(C(=O)N2CCC(NC(=O)NCc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C27H36F3N5O2/c1-2-4-20(7-12-31)19-34-13-8-22(9-14-34)25(36)35-15-10-24(11-16-35)33-26(37)32-18-21-5-3-6-23(17-21)27(28,29)30/h2-7,12,17,22,24H,1,8-11,13-16,18-19,31H2,(H2,32,33,37)/b12-7-,20-4+
InChIKeyYYPLLTMBOVDVJE-PLVXQBIBSA-N
MW519.61 g/mol
LogP3.79
Rot. Bonds8

About 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 89125310) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID89125310
Molecular FormulaC27H36F3N5O2
Molecular Weight519.61 g/mol
Exact Mass519.28
IUPAC Name1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESC=C/C=C(\C=C/N)CN1CCC(C(=O)N2CCC(NC(=O)NCc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C27H36F3N5O2/c1-2-4-20(7-12-31)19-34-13-8-22(9-14-34)25(36)35-15-10-24(11-16-35)33-26(37)32-18-21-5-3-6-23(17-21)27(28,29)30/h2-7,12,17,22,24H,1,8-11,13-16,18-19,31H2,(H2,32,33,37)/b12-7-,20-4+
InChIKeyYYPLLTMBOVDVJE-PLVXQBIBSA-N
XLogP3.79
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684912
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
4-benzamido-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 127163779
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 42062876
cyclopropyl-[(3R,4R)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]methanone
CID 96513611
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 89125310) is 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is C=C/C=C(\C=C/N)CN1CCC(C(=O)N2CCC(NC(=O)NCc3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YYPLLTMBOVDVJE-PLVXQBIBSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-2-4-20(7-12-31)19-34-13-8-22(9-14-34)25(36)35-15-10-24(11-16-35)33-26(37)32-18-21-5-3-6-23(17-21)27(28,29)30/h2-7,12,17,22,24H,1,8-11,13-16,18-19,31H2,(H2,32,33,37)/b12-7-,20-4+.
What are the key properties of 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 519.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 89125310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).