N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H20F4N6O3 — CID 118393301

IUPACN-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CN4C(=O)CNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H20F4N6O3/c1-36-10-9-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)25(39)34-22-8-7-16(14-37-23(38)13-32-26(37)40)33-24(22)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,32,40)(H,34,39)
InChIKeyFEGICJAYGLCDSB-UHFFFAOYSA-N
MW552.49 g/mol
LogP4.61
Rot. Bonds6

About N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393301) has the molecular formula C27H20F4N6O3 and a molecular weight of 552.49 g/mol. Its IUPAC name is N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393301
Molecular FormulaC27H20F4N6O3
Molecular Weight552.49 g/mol
Exact Mass552.15
IUPAC NameN-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CN4C(=O)CNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H20F4N6O3/c1-36-10-9-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)25(39)34-22-8-7-16(14-37-23(38)13-32-26(37)40)33-24(22)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,32,40)(H,34,39)
InChIKeyFEGICJAYGLCDSB-UHFFFAOYSA-N
XLogP4.61
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9862707, Example 5
CID 118394045
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
N-(cyclobutylmethyl)-3-[[4-(pyrazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 11495877
N-Cyclopropyl-4-methyl-3-(1-methyl-2-oxo-8-(2-(trifluoromethyl)-phenyl)-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)benzamide
CID 52945802
N-Cyclopropyl-3-(8-(4-fluoro-2-methylphenyl)-1-methyl-2-oxo-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)-4-methylbenzamide
CID 52948220
N-Cyclopropyl-3-(8-(2-fluoro-4-(trifluoromethyl)phenyl)-1-methyl-2-oxo-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)-4-methylbenzamide
CID 52948227
3-[4-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146814
3-[4-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146849
3-[4-[(3-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146984
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
5-(3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylnicotinamide
CID 118392439
4-(3-Fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479199

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393301) is N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(CN4C(=O)CNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is FEGICJAYGLCDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O3/c1-36-10-9-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)25(39)34-22-8-7-16(14-37-23(38)13-32-26(37)40)33-24(22)15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,32,40)(H,34,39).
What are the key properties of N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 552.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).