1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C20H30F3N5O — CID 155722344

IUPAC1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCC/C=C(\CCC)Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C20H30F3N5O/c1-3-8-15(9-4-2)26-19-25-14-16(20(21,22)23)18(27-19)24-11-7-13-28-12-6-5-10-17(28)29/h8,14H,3-7,9-13H2,1-2H3,(H2,24,25,26,27)/b15-8+
InChIKeyZWLHPVUKDPLVAH-OVCLIPMQSA-N
MW413.49 g/mol
LogP4.82
Rot. Bonds10

About 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155722344) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155722344
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC Name1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCC/C=C(\CCC)Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C20H30F3N5O/c1-3-8-15(9-4-2)26-19-25-14-16(20(21,22)23)18(27-19)24-11-7-13-28-12-6-5-10-17(28)29/h8,14H,3-7,9-13H2,1-2H3,(H2,24,25,26,27)/b15-8+
InChIKeyZWLHPVUKDPLVAH-OVCLIPMQSA-N
XLogP4.82
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one with MolForge

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Related Compounds

1-[3-[[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335076
4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155722117
1-[3-[[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335059
(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide
CID 177204269
1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 87311147
1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270350
4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335082
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080339
1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 68603913
1-[3-[[2-[2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269887
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155722344) is 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CC/C=C(\CCC)Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is ZWLHPVUKDPLVAH-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-3-8-15(9-4-2)26-19-25-14-16(20(21,22)23)18(27-19)24-11-7-13-28-12-6-5-10-17(28)29/h8,14H,3-7,9-13H2,1-2H3,(H2,24,25,26,27)/b15-8+.
What are the key properties of 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 413.49 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155722344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).