N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C22H15ClF3N5O — CID 74955884

IUPACN-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C=Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C22H15ClF3N5O/c1-13-5-6-17(30-21(32)15-3-2-4-16(9-15)22(24,25)26)10-14(13)7-8-31-12-29-18-19(23)27-11-28-20(18)31/h2-12H,1H3,(H,30,32)
InChIKeyDNZUEOJANSLZNH-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.69
Rot. Bonds4

About N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 74955884) has the molecular formula C22H15ClF3N5O and a molecular weight of 457.84 g/mol. Its IUPAC name is N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID74955884
Molecular FormulaC22H15ClF3N5O
Molecular Weight457.84 g/mol
Exact Mass457.09
IUPAC NameN-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C=Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C22H15ClF3N5O/c1-13-5-6-17(30-21(32)15-3-2-4-16(9-15)22(24,25)26)10-14(13)7-8-31-12-29-18-19(23)27-11-28-20(18)31/h2-12H,1H3,(H,30,32)
InChIKeyDNZUEOJANSLZNH-UHFFFAOYSA-N
XLogP5.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68925888
3-[(E)-2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68926510
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
N-[3-(2-chloro-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59723641
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
N-(2-chloro-5-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 102979678
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(trifluoromethyl)benzamide
CID 34303593
N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25057284
N-[4-methyl-3-[pyrazin-2-yl(pyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 91220035

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 74955884) is N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C=Cn1cnc2c(Cl)ncnc21.
What is the InChIKey of N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DNZUEOJANSLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O/c1-13-5-6-17(30-21(32)15-3-2-4-16(9-15)22(24,25)26)10-14(13)7-8-31-12-29-18-19(23)27-11-28-20(18)31/h2-12H,1H3,(H,30,32).
What are the key properties of N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 457.84 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 74955884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).