1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C25H34F3N4O2+ — CID 123487760

IUPAC1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC[N+]1(c2ccc(OCCC3CC3C3CCN(C(=O)CCC(F)(F)F)CC3)cc2)C=NN=CC1
InChIInChI=1S/C25H34F3N4O2/c1-2-32(15-12-29-30-18-32)21-3-5-22(6-4-21)34-16-10-20-17-23(20)19-8-13-31(14-9-19)24(33)7-11-25(26,27)28/h3-6,12,18-20,23H,2,7-11,13-17H2,1H3/q+1
InChIKeyJYVBAWTZOBHQSY-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.03
Rot. Bonds9

About 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 123487760) has the molecular formula C25H34F3N4O2+ and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID123487760
Molecular FormulaC25H34F3N4O2+
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC[N+]1(c2ccc(OCCC3CC3C3CCN(C(=O)CCC(F)(F)F)CC3)cc2)C=NN=CC1
InChIInChI=1S/C25H34F3N4O2/c1-2-32(15-12-29-30-18-32)21-3-5-22(6-4-21)34-16-10-20-17-23(20)19-8-13-31(14-9-19)24(33)7-11-25(26,27)28/h3-6,12,18-20,23H,2,7-11,13-17H2,1H3/q+1
InChIKeyJYVBAWTZOBHQSY-UHFFFAOYSA-N
XLogP5.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

N-cyclopropyl-2,6-difluoro-4-[2-[(1S,2R)-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide
CID 70855997
propyl 4-[(1R,2S)-2-[2-[4-(tetrazol-1-yl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 70856028
1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571693
(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate
CID 70855946
2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
CID 78117252
1-[4-(2-pyridin-4-yloxyethyl)piperidin-1-yl]butan-1-one
CID 53150958
1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 70856262
1-morpholin-4-yl-2-[4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 66563260
1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 129310130
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
4,4,4-trifluoro-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]butan-1-one
CID 84600424

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 123487760) is 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CC[N+]1(c2ccc(OCCC3CC3C3CCN(C(=O)CCC(F)(F)F)CC3)cc2)C=NN=CC1.
What is the InChIKey of 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is JYVBAWTZOBHQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N4O2/c1-2-32(15-12-29-30-18-32)21-3-5-22(6-4-21)34-16-10-20-17-23(20)19-8-13-31(14-9-19)24(33)7-11-25(26,27)28/h3-6,12,18-20,23H,2,7-11,13-17H2,1H3/q+1.
What are the key properties of 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 479.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 123487760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).