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

C24H20F3N5O2 — CID 118392390

IUPACN-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2cccc(CO)c2)n1
InChIInChI=1S/C24H20F3N5O2/c1-14-28-12-21(22(29-14)16-5-3-4-15(10-16)13-33)30-23(34)17-6-7-19(24(25,26)27)18(11-17)20-8-9-32(2)31-20/h3-12,33H,13H2,1-2H3,(H,30,34)
InChIKeyFDTDGVXJLZIJRF-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.62
Rot. Bonds5

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

N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392390) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392390
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2cccc(CO)c2)n1
InChIInChI=1S/C24H20F3N5O2/c1-14-28-12-21(22(29-14)16-5-3-4-15(10-16)13-33)30-23(34)17-6-7-19(24(25,26)27)18(11-17)20-8-9-32(2)31-20/h3-12,33H,13H2,1-2H3,(H,30,34)
InChIKeyFDTDGVXJLZIJRF-UHFFFAOYSA-N
XLogP4.62
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392390) is N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2cccc(CO)c2)n1.
What is the InChIKey of N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is FDTDGVXJLZIJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-14-28-12-21(22(29-14)16-5-3-4-15(10-16)13-33)30-23(34)17-6-7-19(24(25,26)27)18(11-17)20-8-9-32(2)31-20/h3-12,33H,13H2,1-2H3,(H,30,34).
What are the key properties of N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 467.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).