N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C26H20F3N5O2 — CID 90644800

IUPACN-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C26H20F3N5O2/c1-16-10-11-20(32-23(35)17-6-5-7-18(12-17)26(27,28)29)13-22(16)24(36)33-21-14-30-25(31-15-21)34-19-8-3-2-4-9-19/h2-15H,1H3,(H,32,35)(H,33,36)(H,30,31,34)
InChIKeyZFVFROXJZKNYAE-UHFFFAOYSA-N
MW491.47 g/mol
LogP6.05
Rot. Bonds6

About N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 90644800) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID90644800
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC NameN-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C26H20F3N5O2/c1-16-10-11-20(32-23(35)17-6-5-7-18(12-17)26(27,28)29)13-22(16)24(36)33-21-14-30-25(31-15-21)34-19-8-3-2-4-9-19/h2-15H,1H3,(H,32,35)(H,33,36)(H,30,31,34)
InChIKeyZFVFROXJZKNYAE-UHFFFAOYSA-N
XLogP6.05
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 90644800) is N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1.
What is the InChIKey of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is ZFVFROXJZKNYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-16-10-11-20(32-23(35)17-6-5-7-18(12-17)26(27,28)29)13-22(16)24(36)33-21-14-30-25(31-15-21)34-19-8-3-2-4-9-19/h2-15H,1H3,(H,32,35)(H,33,36)(H,30,31,34).
What are the key properties of N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 491.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 90644800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).