N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C25H21F3N6O3 — CID 118393428

IUPACN-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)CO)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C25H21F3N6O3/c1-34-10-9-19(33-34)17-11-16(7-8-18(17)25(26,27)28)24(37)31-20-12-29-21(13-30-22(36)14-35)32-23(20)15-5-3-2-4-6-15/h2-12,35H,13-14H2,1H3,(H,30,36)(H,31,37)
InChIKeyOOYFDNGSKVIFNT-UHFFFAOYSA-N
MW510.48 g/mol
LogP3.42
Rot. Bonds7

About N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393428) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393428
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC NameN-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)CO)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C25H21F3N6O3/c1-34-10-9-19(33-34)17-11-16(7-8-18(17)25(26,27)28)24(37)31-20-12-29-21(13-30-22(36)14-35)32-23(20)15-5-3-2-4-6-15/h2-12,35H,13-14H2,1H3,(H,30,36)(H,31,37)
InChIKeyOOYFDNGSKVIFNT-UHFFFAOYSA-N
XLogP3.42
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393428) is N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)CO)nc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is OOYFDNGSKVIFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-34-10-9-19(33-34)17-11-16(7-8-18(17)25(26,27)28)24(37)31-20-12-29-21(13-30-22(36)14-35)32-23(20)15-5-3-2-4-6-15/h2-12,35H,13-14H2,1H3,(H,30,36)(H,31,37).
What are the key properties of N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 510.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-hydroxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).