[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride

C48H51Cl3F3N7O5 — CID 161224368

About [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride

[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride (PubChem CID 161224368) has the molecular formula C48H51Cl3F3N7O5 and a molecular weight of 969.33 g/mol. Its IUPAC name is [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride
• PubChem CID: 161224368
• Molecular Formula: C48H51Cl3F3N7O5
• Molecular Weight: 969.33 g/mol
• Exact Mass: 967.30
• IUPAC Name: [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride
• SMILES: COc1nc(-c2ccc(OCC(C)C)cc2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CC3)ccc2Cl)n1.COc1nc(-c2ccc(OCC(C)C)cc2)nc(-c2cc(CN)ccc2Cl)n1.Cl
• InChI: InChI=1S/C27H27ClF3N3O3.C21H23ClN4O2.ClH/c1-16(2)15-37-19-8-6-18(7-9-19)23-32-24(34-25(33-23)36-3)20-14-17(4-10-21(20)28)5-11-22(35)26(12-13-26)27(29,30)31;1-13(2)12-28-16-7-5-15(6-8-16)19-24-20(26-21(25-19)27-3)17-10-14(11-23)4-9-18(17)22;/h4,6-10,14,16H,5,11-13,15H2,1-3H3;4-10,13H,11-12,23H2,1-3H3;1H
• InChIKey: AMUQJGMSYFQMDV-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 157.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.33
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride?

The IUPAC name of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride (CID 161224368) is [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride.

What is the SMILES notation for [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride?

The canonical SMILES for [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride is COc1nc(-c2ccc(OCC(C)C)cc2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CC3)ccc2Cl)n1.COc1nc(-c2ccc(OCC(C)C)cc2)nc(-c2cc(CN)ccc2Cl)n1.Cl.

What is the InChIKey of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride?

The InChIKey is AMUQJGMSYFQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O3.C21H23ClN4O2.ClH/c1-16(2)15-37-19-8-6-18(7-9-19)23-32-24(34-25(33-23)36-3)20-14-17(4-10-21(20)28)5-11-22(35)26(12-13-26)27(29,30)31;1-13(2)12-28-16-7-5-15(6-8-16)19-24-20(26-21(25-19)27-3)17-10-14(11-23)4-9-18(17)22;/h4,6-10,14,16H,5,11-13,15H2,1-3H3;4-10,13H,11-12,23H2,1-3H3;1H.

What are the key properties of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride?

[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride has a molecular weight of 969.33 g/mol, XLogP of 11.53, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride is sourced from PubChem (CID 161224368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).