[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

C27H30ClF3N4O3 — CID 162622272

About [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (PubChem CID 162622272) has the molecular formula C27H30ClF3N4O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
• PubChem CID: 162622272
• Molecular Formula: C27H30ClF3N4O3
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.20
• IUPAC Name: [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCC1
• InChI: InChI=1S/C20H21ClN4O.C7H9F3O2/c1-12(2)14-5-4-6-15(10-14)18-23-19(25-20(24-18)26-3)16-9-13(11-22)7-8-17(16)21;8-7(9,10)6(5(11)12)3-1-2-4-6/h4-10,12H,11,22H2,1-3H3;1-4H2,(H,11,12)
• InChIKey: NRDDHKMNVMOAHF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?

The IUPAC name of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (CID 162622272) is [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.

What is the SMILES notation for [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?

The canonical SMILES for [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCC1.

What is the InChIKey of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?

The InChIKey is NRDDHKMNVMOAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O.C7H9F3O2/c1-12(2)14-5-4-6-15(10-14)18-23-19(25-20(24-18)26-3)16-9-13(11-22)7-8-17(16)21;8-7(9,10)6(5(11)12)3-1-2-4-6/h4-10,12H,11,22H2,1-3H3;1-4H2,(H,11,12).

What are the key properties of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?

[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid has a molecular weight of 551.01 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 162622272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).