methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate

C22H16F4N4O6 — CID 167473643

IUPACmethyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(C(=O)N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2=O)c1F
InChIInChI=1S/C22H16F4N4O6/c1-11(12-8-13(22(24,25)26)10-14(9-12)30(34)35)27-20(32)16-6-7-18(31)29(28-16)17-5-3-4-15(19(17)23)21(33)36-2/h3-11H,1-2H3,(H,27,32)/t11-/m1/s1
InChIKeyPJZACQXYTWUSLV-LLVKDONJSA-N
MW508.38 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate

methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate (PubChem CID 167473643) has the molecular formula C22H16F4N4O6 and a molecular weight of 508.38 g/mol. Its IUPAC name is methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
PubChem CID167473643
Molecular FormulaC22H16F4N4O6
Molecular Weight508.38 g/mol
Exact Mass508.10
IUPAC Namemethyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(C(=O)N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2=O)c1F
InChIInChI=1S/C22H16F4N4O6/c1-11(12-8-13(22(24,25)26)10-14(9-12)30(34)35)27-20(32)16-6-7-18(31)29(28-16)17-5-3-4-15(19(17)23)21(33)36-2/h3-11H,1-2H3,(H,27,32)/t11-/m1/s1
InChIKeyPJZACQXYTWUSLV-LLVKDONJSA-N
XLogP3.58
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 172536168
N-[1-[2-chloro-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175582849
2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176877638
methyl 1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxo-4-(trifluoromethylsulfonyloxy)pyridazine-3-carboxylate
CID 167473423
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
1-(2-fluorophenyl)-6-oxo-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]pyridazine-3-carboxamide
CID 175583321
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
CID 167473500
3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46597776
N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473627

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate (CID 167473643) is methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate is COC(=O)c1cccc(-n2nc(C(=O)N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)ccc2=O)c1F.
What is the InChIKey of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is PJZACQXYTWUSLV-LLVKDONJSA-N. The full InChI is InChI=1S/C22H16F4N4O6/c1-11(12-8-13(22(24,25)26)10-14(9-12)30(34)35)27-20(32)16-6-7-18(31)29(28-16)17-5-3-4-15(19(17)23)21(33)36-2/h3-11H,1-2H3,(H,27,32)/t11-/m1/s1.
What are the key properties of methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate?
methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 508.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 167473643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).