N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C26H22F4N6O2 — CID 118393124

IUPACN-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)NCc1cccc(-c2nc(C)ncc2NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C26H22F4N6O2/c1-14-31-13-23(24(33-14)17-6-4-5-16(9-17)12-32-15(2)37)34-25(38)19-10-18(22-7-8-36(3)35-22)20(11-21(19)27)26(28,29)30/h4-11,13H,12H2,1-3H3,(H,32,37)(H,34,38)
InChIKeyKFPGLFOXLHTKOR-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.90
Rot. Bonds6

About N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393124) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393124
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC NameN-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)NCc1cccc(-c2nc(C)ncc2NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C26H22F4N6O2/c1-14-31-13-23(24(33-14)17-6-4-5-16(9-17)12-32-15(2)37)34-25(38)19-10-18(22-7-8-36(3)35-22)20(11-21(19)27)26(28,29)30/h4-11,13H,12H2,1-3H3,(H,32,37)(H,34,38)
InChIKeyKFPGLFOXLHTKOR-UHFFFAOYSA-N
XLogP4.90
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393124) is N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(=O)NCc1cccc(-c2nc(C)ncc2NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is KFPGLFOXLHTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-14-31-13-23(24(33-14)17-6-4-5-16(9-17)12-32-15(2)37)34-25(38)19-10-18(22-7-8-36(3)35-22)20(11-21(19)27)26(28,29)30/h4-11,13H,12H2,1-3H3,(H,32,37)(H,34,38).
What are the key properties of N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 526.49 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(acetamidomethyl)phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).