N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide

C49H46F4N8O2 — CID 126572738

IUPACN-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C#N)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C#N)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23F3N4O.C24H23FN4O/c1-15(2)22-21(12-30-14-31-22)18-9-17(16-5-7-20(8-6-16)25(26,27)28)10-19(11-18)23(33)32-24(3,4)13-29;1-15(2)22-21(12-27-14-28-22)18-9-17(16-5-7-20(25)8-6-16)10-19(11-18)23(30)29-24(3,4)13-26/h5-12,14-15H,1-4H3,(H,32,33);5-12,14-15H,1-4H3,(H,29,30)
InChIKeyAQYALZQTIGTTCX-UHFFFAOYSA-N
MW854.95 g/mol
LogP11.09
Rot. Bonds10

About N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide

N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 126572738) has the molecular formula C49H46F4N8O2 and a molecular weight of 854.95 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID126572738
Molecular FormulaC49H46F4N8O2
Molecular Weight854.95 g/mol
Exact Mass854.37
IUPAC NameN-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C#N)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C#N)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23F3N4O.C24H23FN4O/c1-15(2)22-21(12-30-14-31-22)18-9-17(16-5-7-20(8-6-16)25(26,27)28)10-19(11-18)23(33)32-24(3,4)13-29;1-15(2)22-21(12-27-14-28-22)18-9-17(16-5-7-20(25)8-6-16)10-19(11-18)23(30)29-24(3,4)13-26/h5-12,14-15H,1-4H3,(H,32,33);5-12,14-15H,1-4H3,(H,29,30)
InChIKeyAQYALZQTIGTTCX-UHFFFAOYSA-N
XLogP11.09
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.95
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-(2-cyanopropan-2-yl)-3-methyl-5-(4-propan-2-ylpyrimidin-5-yl)benzamide
CID 138636753
3-(4-chlorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)-N-(1,1,3-trifluoro-2-methylpropan-2-yl)benzamide
CID 126572748
3-(4-chlorophenyl)-N-(2-cyclopropylpropan-2-yl)-5-(2-methyl-3-pyridinyl)benzamide;3-(4-chlorophenyl)-N-(2-cyclopropylpropan-2-yl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyclopropylpropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide
CID 126572686
N-(2-cyanopropan-2-yl)-4-fluorobenzamide
CID 60966958
N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 166683091
N-tert-butyl-3-(4-fluorophenyl)-5-(2-methyl-3-pyridinyl)benzamide
CID 126572802
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640848
2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 129078641
N-tert-butyl-3-(4-chlorophenyl)-5-(2-propan-2-yl-3-pyridinyl)benzamide
CID 126572774
N-tert-butyl-3-(4-fluorophenyl)-5-(3-propan-2-ylimidazol-4-yl)benzamide
CID 134439911
2-(4-chlorophenyl)-N-(2-methyl-1-methyliminopropan-2-yl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 166683088
N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
CID 112731227

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide (CID 126572738) is N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide is CC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C#N)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C#N)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AQYALZQTIGTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O.C24H23FN4O/c1-15(2)22-21(12-30-14-31-22)18-9-17(16-5-7-20(8-6-16)25(26,27)28)10-19(11-18)23(33)32-24(3,4)13-29;1-15(2)22-21(12-27-14-28-22)18-9-17(16-5-7-20(25)8-6-16)10-19(11-18)23(30)29-24(3,4)13-26/h5-12,14-15H,1-4H3,(H,32,33);5-12,14-15H,1-4H3,(H,29,30).
What are the key properties of N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 854.95 g/mol, XLogP of 11.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 126572738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).