N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C28H22ClF3N6O3 — CID 90644811

IUPACN-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCl)c2)nc1
InChIInChI=1S/C28H22ClF3N6O3/c1-16-8-9-21(36-25(40)17-4-2-5-18(10-17)28(30,31)32)12-23(16)26(41)37-22-14-33-27(34-15-22)38-20-7-3-6-19(11-20)35-24(39)13-29/h2-12,14-15H,13H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
InChIKeyDIJSTGBPGIXTLD-UHFFFAOYSA-N
MW582.97 g/mol
LogP6.23
Rot. Bonds8

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

N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 90644811) has the molecular formula C28H22ClF3N6O3 and a molecular weight of 582.97 g/mol. Its IUPAC name is N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID90644811
Molecular FormulaC28H22ClF3N6O3
Molecular Weight582.97 g/mol
Exact Mass582.14
IUPAC NameN-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCl)c2)nc1
InChIInChI=1S/C28H22ClF3N6O3/c1-16-8-9-21(36-25(40)17-4-2-5-18(10-17)28(30,31)32)12-23(16)26(41)37-22-14-33-27(34-15-22)38-20-7-3-6-19(11-20)35-24(39)13-29/h2-12,14-15H,13H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
InChIKeyDIJSTGBPGIXTLD-UHFFFAOYSA-N
XLogP6.23
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 90644811) is N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCl)c2)nc1.
What is the InChIKey of N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is DIJSTGBPGIXTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O3/c1-16-8-9-21(36-25(40)17-4-2-5-18(10-17)28(30,31)32)12-23(16)26(41)37-22-14-33-27(34-15-22)38-20-7-3-6-19(11-20)35-24(39)13-29/h2-12,14-15H,13H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38).
What are the key properties of N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 582.97 g/mol, XLogP of 6.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-chloroacetyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 90644811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).