3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one

C26H29F6N7O3 — CID 58040191

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C26H29F6N7O3/c1-15-20(16(2)42-38-15)6-7-21(40)39-10-8-17(9-11-39)13-33-22-35-23(37-24(36-22)41-14-25(27,28)29)34-19-5-3-4-18(12-19)26(30,31)32/h3-5,12,17H,6-11,13-14H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyICSSZPLSAPDOAH-UHFFFAOYSA-N
MW601.55 g/mol
LogP5.46
Rot. Bonds10

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 58040191) has the molecular formula C26H29F6N7O3 and a molecular weight of 601.55 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
PubChem CID58040191
Molecular FormulaC26H29F6N7O3
Molecular Weight601.55 g/mol
Exact Mass601.22
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C26H29F6N7O3/c1-15-20(16(2)42-38-15)6-7-21(40)39-10-8-17(9-11-39)13-33-22-35-23(37-24(36-22)41-14-25(27,28)29)34-19-5-3-4-18(12-19)26(30,31)32/h3-5,12,17H,6-11,13-14H2,1-2H3,(H2,33,34,35,36,37)
InChIKeyICSSZPLSAPDOAH-UHFFFAOYSA-N
XLogP5.46
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one (CID 58040191) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCC(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is ICSSZPLSAPDOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N7O3/c1-15-20(16(2)42-38-15)6-7-21(40)39-10-8-17(9-11-39)13-33-22-35-23(37-24(36-22)41-14-25(27,28)29)34-19-5-3-4-18(12-19)26(30,31)32/h3-5,12,17H,6-11,13-14H2,1-2H3,(H2,33,34,35,36,37).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 601.55 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58040191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).