2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide

C21H15F7N4O — CID 90312744

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H15F7N4O/c1-10(20(23,24)25)32-18(33)16-7-13(21(26,27)28)3-5-14(16)11-2-4-15(17(22)6-11)12-8-30-19(29)31-9-12/h2-10H,1H3,(H,32,33)(H2,29,30,31)/t10-/m1/s1
InChIKeyXXNSGFNWZYUJLO-SNVBAGLBSA-N
MW472.36 g/mol
LogP5.23
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide (PubChem CID 90312744) has the molecular formula C21H15F7N4O and a molecular weight of 472.36 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
PubChem CID90312744
Molecular FormulaC21H15F7N4O
Molecular Weight472.36 g/mol
Exact Mass472.11
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H15F7N4O/c1-10(20(23,24)25)32-18(33)16-7-13(21(26,27)28)3-5-14(16)11-2-4-15(17(22)6-11)12-8-30-19(29)31-9-12/h2-10H,1H3,(H,32,33)(H2,29,30,31)/t10-/m1/s1
InChIKeyXXNSGFNWZYUJLO-SNVBAGLBSA-N
XLogP5.23
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
N-Cyclopropyl-4-Methyl-3-[8-Methyl-7-Oxo-2-(Tetrahydro-2h-Pyran-4-Ylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]benzamide
CID 25016226
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11713267
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
Unsubstituted pyrimidine amide, 37
CID 24824046
Lyn-IN-1
CID 24853523

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide (CID 90312744) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide is C[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The InChIKey is XXNSGFNWZYUJLO-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H15F7N4O/c1-10(20(23,24)25)32-18(33)16-7-13(21(26,27)28)3-5-14(16)11-2-4-15(17(22)6-11)12-8-30-19(29)31-9-12/h2-10H,1H3,(H,32,33)(H2,29,30,31)/t10-/m1/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide has a molecular weight of 472.36 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide is sourced from PubChem (CID 90312744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).