[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride

C50H57Cl3F3N7O5 — CID 161333508

About [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride

[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride (PubChem CID 161333508) has the molecular formula C50H57Cl3F3N7O5 and a molecular weight of 999.40 g/mol. Its IUPAC name is [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride.

Molecular Properties

• Compound Name: [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
• PubChem CID: 161333508
• Molecular Formula: C50H57Cl3F3N7O5
• Molecular Weight: 999.40 g/mol
• Exact Mass: 997.34
• IUPAC Name: [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
• SMILES: COc1nc(-c2ccc(OCC(C)(C)C)cc2)nc(-c2cc(CCC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.COc1nc(-c2ccc(OCC(C)(C)C)cc2)nc(-c2cc(CN)ccc2Cl)n1.Cl
• InChI: InChI=1S/C28H31ClF3N3O3.C22H25ClN4O2.ClH/c1-26(2,3)16-38-19-11-9-18(10-12-19)23-33-24(35-25(34-23)37-6)20-15-17(7-13-21(20)29)8-14-22(36)27(4,5)28(30,31)32;1-22(2,3)13-29-16-8-6-15(7-9-16)19-25-20(27-21(26-19)28-4)17-11-14(12-24)5-10-18(17)23;/h7,9-13,15H,8,14,16H2,1-6H3;5-11H,12-13,24H2,1-4H3;1H
• InChIKey: SVRWDDCHBPPZNI-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 157.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.40
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride (CID 161333508) is [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride.

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

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

What is the InChIKey of [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride?

The InChIKey is SVRWDDCHBPPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O3.C22H25ClN4O2.ClH/c1-26(2,3)16-38-19-11-9-18(10-12-19)23-33-24(35-25(34-23)37-6)20-15-17(7-13-21(20)29)8-14-22(36)27(4,5)28(30,31)32;1-22(2,3)13-29-16-8-6-15(7-9-16)19-25-20(27-21(26-19)28-4)17-11-14(12-24)5-10-18(17)23;/h7,9-13,15H,8,14,16H2,1-6H3;5-11H,12-13,24H2,1-4H3;1H.

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

[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride has a molecular weight of 999.40 g/mol, XLogP of 12.56, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride is sourced from PubChem (CID 161333508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).