6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

C26H28ClF3N4O3 — CID 171925757

IUPAC6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(CN)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H19ClN4O.C7H9F3O2/c1-11(2)13-4-3-5-14(9-13)17-22-18(24-19(25)23-17)15-8-12(10-21)6-7-16(15)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-9,11H,10,21H2,1-2H3,(H,22,23,24,25);1-4H2,(H,11,12)
InChIKeyZKKLWYGKZUTIKS-UHFFFAOYSA-N
MW536.98 g/mol
LogP5.93
Rot. Bonds5

About 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (PubChem CID 171925757) has the molecular formula C26H28ClF3N4O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
PubChem CID171925757
Molecular FormulaC26H28ClF3N4O3
Molecular Weight536.98 g/mol
Exact Mass536.18
IUPAC Name6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(CN)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H19ClN4O.C7H9F3O2/c1-11(2)13-4-3-5-14(9-13)17-22-18(24-19(25)23-17)15-8-12(10-21)6-7-16(15)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-9,11H,10,21H2,1-2H3,(H,22,23,24,25);1-4H2,(H,11,12)
InChIKeyZKKLWYGKZUTIKS-UHFFFAOYSA-N
XLogP5.93
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (CID 171925757) is 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is CC(C)c1cccc(-c2nc(-c3cc(CN)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1.
What is the InChIKey of 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The InChIKey is ZKKLWYGKZUTIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O.C7H9F3O2/c1-11(2)13-4-3-5-14(9-13)17-22-18(24-19(25)23-17)15-8-12(10-21)6-7-16(15)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-9,11H,10,21H2,1-2H3,(H,22,23,24,25);1-4H2,(H,11,12).
What are the key properties of 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid has a molecular weight of 536.98 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-2-chlorophenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171925757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).