[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

C23H21F3N4O4 — CID 70871665

IUPAC[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCN(C)C(=O)CCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C23H21F3N4O4/c1-29(2)21(32)7-9-34-23(33)27-15-5-3-4-14(10-15)11-19-20(31)6-8-30(28-19)16-12-17(24)22(26)18(25)13-16/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,27,33)
InChIKeyZGBDQAKNFBKMFA-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.27
Rot. Bonds7

About [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871665) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871665
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCN(C)C(=O)CCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C23H21F3N4O4/c1-29(2)21(32)7-9-34-23(33)27-15-5-3-4-14(10-15)11-19-20(31)6-8-30(28-19)16-12-17(24)22(26)18(25)13-16/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,27,33)
InChIKeyZGBDQAKNFBKMFA-UHFFFAOYSA-N
XLogP3.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871607
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912240
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871546
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871641
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184
2-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (CID 70871665) is [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is CN(C)C(=O)CCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is ZGBDQAKNFBKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-29(2)21(32)7-9-34-23(33)27-15-5-3-4-14(10-15)11-19-20(31)6-8-30(28-19)16-12-17(24)22(26)18(25)13-16/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,27,33).
What are the key properties of [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 474.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).