ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate

C32H29F3N4O4 — CID 66577768

IUPACethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1
InChIInChI=1S/C32H29F3N4O4/c1-3-42-28(40)16-9-21-7-10-23(11-8-21)24-12-14-25(15-13-24)31-29(20(2)37-43-31)30(41)27-19-39(38-36-27)18-22-5-4-6-26(17-22)32(33,34)35/h4-8,10-15,17,19,30,41H,3,9,16,18H2,1-2H3
InChIKeyRVRUAHUHJBZFHQ-UHFFFAOYSA-N
MW590.60 g/mol
LogP6.55
Rot. Bonds10

About ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate

ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate (PubChem CID 66577768) has the molecular formula C32H29F3N4O4 and a molecular weight of 590.60 g/mol. Its IUPAC name is ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
PubChem CID66577768
Molecular FormulaC32H29F3N4O4
Molecular Weight590.60 g/mol
Exact Mass590.21
IUPAC Nameethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1
InChIInChI=1S/C32H29F3N4O4/c1-3-42-28(40)16-9-21-7-10-23(11-8-21)24-12-14-25(15-13-24)31-29(20(2)37-43-31)30(41)27-19-39(38-36-27)18-22-5-4-6-26(17-22)32(33,34)35/h4-8,10-15,17,19,30,41H,3,9,16,18H2,1-2H3
InChIKeyRVRUAHUHJBZFHQ-UHFFFAOYSA-N
XLogP6.55
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate (CID 66577768) is ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
The InChIKey is RVRUAHUHJBZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4/c1-3-42-28(40)16-9-21-7-10-23(11-8-21)24-12-14-25(15-13-24)31-29(20(2)37-43-31)30(41)27-19-39(38-36-27)18-22-5-4-6-26(17-22)32(33,34)35/h4-8,10-15,17,19,30,41H,3,9,16,18H2,1-2H3.
What are the key properties of ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?
ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate has a molecular weight of 590.60 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate is sourced from PubChem (CID 66577768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).