ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate

C27H32F3N3O3 — CID 69141872

IUPACethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(C)(NC)c2cc(-c3ccc(C(F)(F)F)cc3)nn2C)cc1C
InChIInChI=1S/C27H32F3N3O3/c1-8-35-24(34)25(3,4)36-22-14-13-20(15-17(22)2)26(5,31-6)23-16-21(32-33(23)7)18-9-11-19(12-10-18)27(28,29)30/h9-16,31H,8H2,1-7H3
InChIKeyHIURVIREXLCGQB-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.62
Rot. Bonds8

About ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate (PubChem CID 69141872) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
PubChem CID69141872
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(C)(NC)c2cc(-c3ccc(C(F)(F)F)cc3)nn2C)cc1C
InChIInChI=1S/C27H32F3N3O3/c1-8-35-24(34)25(3,4)36-22-14-13-20(15-17(22)2)26(5,31-6)23-16-21(32-33(23)7)18-9-11-19(12-10-18)27(28,29)30/h9-16,31H,8H2,1-7H3
InChIKeyHIURVIREXLCGQB-UHFFFAOYSA-N
XLogP5.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate (CID 69141872) is ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(C(C)(NC)c2cc(-c3ccc(C(F)(F)F)cc3)nn2C)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate?
The InChIKey is HIURVIREXLCGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-8-35-24(34)25(3,4)36-22-14-13-20(15-17(22)2)26(5,31-6)23-16-21(32-33(23)7)18-9-11-19(12-10-18)27(28,29)30/h9-16,31H,8H2,1-7H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate has a molecular weight of 503.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate is sourced from PubChem (CID 69141872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).