2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol

C22H22ClF3N4O3 — CID 71599356

IUPAC2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIInChI=1S/C22H22ClF3N4O3/c1-21(2,31)16-12-14(6-9-17(16)23)18-28-19(30-20(29-18)32-3)27-11-10-13-4-7-15(8-5-13)33-22(24,25)26/h4-9,12,31H,10-11H2,1-3H3,(H,27,28,29,30)
InChIKeyGJCWJFRLNGGHSE-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.98
Rot. Bonds8

About 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol

2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol (PubChem CID 71599356) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
PubChem CID71599356
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIInChI=1S/C22H22ClF3N4O3/c1-21(2,31)16-12-14(6-9-17(16)23)18-28-19(30-20(29-18)32-3)27-11-10-13-4-7-15(8-5-13)33-22(24,25)26/h4-9,12,31H,10-11H2,1-3H3,(H,27,28,29,30)
InChIKeyGJCWJFRLNGGHSE-UHFFFAOYSA-N
XLogP4.98
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-Chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 71580293
2-[2-Chloro-5-[4-(fluoromethoxy)-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 71599710
2-[5-[4-[2-(4-Fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]-2-methoxyphenyl]propan-2-ol
CID 71599531
2-[2-Chloro-5-[4-[dideuterio(fluoro)methoxy]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 72946872
2-[2-Chloro-5-[4-[2-[4-(difluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 71599355
2-[2-Methoxy-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 71599447
2-[5-[4-[2-[4-(Fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]-2-methoxyphenyl]propan-2-ol
CID 71599709
2-[2-Chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 71599711
2-[3-[4-[2-[4-(Difluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 118986973
2-[5-[4-[2-[4-(Difluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]-2-fluorophenyl]propan-2-ol
CID 118986974
[2-[4-Amino-6-[2-(4-phenoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]-4-chlorophenyl]methanol
CID 155556045
[2-[4-Amino-6-[(4-phenoxyphenyl)methylamino]-1,3,5-triazin-2-yl]-4-chlorophenyl]methanol
CID 155556347

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol (CID 71599356) is 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol is COc1nc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1.
What is the InChIKey of 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The InChIKey is GJCWJFRLNGGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-21(2,31)16-12-14(6-9-17(16)23)18-28-19(30-20(29-18)32-3)27-11-10-13-4-7-15(8-5-13)33-22(24,25)26/h4-9,12,31H,10-11H2,1-3H3,(H,27,28,29,30).
What are the key properties of 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol has a molecular weight of 482.89 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1,3,5-triazin-2-yl]phenyl]propan-2-ol is sourced from PubChem (CID 71599356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).