4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

C26H26ClF3N4O4 — CID 175134085

IUPAC4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H17ClN4O2.C7H9F3O2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);1-4H2,(H,11,12)
InChIKeyLTJRUTKIKWOIEB-UHFFFAOYSA-N
MW550.97 g/mol
LogP5.57
Rot. Bonds5

About 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (PubChem CID 175134085) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
PubChem CID175134085
Molecular FormulaC26H26ClF3N4O4
Molecular Weight550.97 g/mol
Exact Mass550.16
IUPAC Name4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H17ClN4O2.C7H9F3O2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);1-4H2,(H,11,12)
InChIKeyLTJRUTKIKWOIEB-UHFFFAOYSA-N
XLogP5.57
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (CID 175134085) is 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is CC(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1.
What is the InChIKey of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The InChIKey is LTJRUTKIKWOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2.C7H9F3O2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);1-4H2,(H,11,12).
What are the key properties of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid has a molecular weight of 550.97 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 175134085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).