N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

C24H18F4N6O2 — CID 118393379

IUPACN-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)NCc1ncc(NC(=O)c2cc(-c3ccn[nH]3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C24H18F4N6O2/c1-13(35)29-12-21-30-11-20(22(33-21)14-5-3-2-4-6-14)32-23(36)16-9-15(19-7-8-31-34-19)17(10-18(16)25)24(26,27)28/h2-11H,12H2,1H3,(H,29,35)(H,31,34)(H,32,36)
InChIKeyAEAGEILBJIDBFR-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.58
Rot. Bonds6

About N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393379) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393379
Molecular FormulaC24H18F4N6O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC NameN-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)NCc1ncc(NC(=O)c2cc(-c3ccn[nH]3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C24H18F4N6O2/c1-13(35)29-12-21-30-11-20(22(33-21)14-5-3-2-4-6-14)32-23(36)16-9-15(19-7-8-31-34-19)17(10-18(16)25)24(26,27)28/h2-11H,12H2,1H3,(H,29,35)(H,31,34)(H,32,36)
InChIKeyAEAGEILBJIDBFR-UHFFFAOYSA-N
XLogP4.58
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118393379) is N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is CC(=O)NCc1ncc(NC(=O)c2cc(-c3ccn[nH]3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is AEAGEILBJIDBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c1-13(35)29-12-21-30-11-20(22(33-21)14-5-3-2-4-6-14)32-23(36)16-9-15(19-7-8-31-34-19)17(10-18(16)25)24(26,27)28/h2-11H,12H2,1H3,(H,29,35)(H,31,34)(H,32,36).
What are the key properties of N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 498.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).