ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate

C29H26F3N5O4 — CID 46832612

IUPACethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C29H26F3N5O4/c1-2-40-28(39)20-8-11-22(12-9-20)36-14-16-37(17-15-36)23-13-10-21(18-33-23)34-26(38)24-25(29(30,31)32)41-27(35-24)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,34,38)
InChIKeyUZLFMMXJPRIDRZ-UHFFFAOYSA-N
MW565.55 g/mol
LogP5.51
Rot. Bonds7

About ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate

ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate (PubChem CID 46832612) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate
PubChem CID46832612
Molecular FormulaC29H26F3N5O4
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC Nameethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C29H26F3N5O4/c1-2-40-28(39)20-8-11-22(12-9-20)36-14-16-37(17-15-36)23-13-10-21(18-33-23)34-26(38)24-25(29(30,31)32)41-27(35-24)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,34,38)
InChIKeyUZLFMMXJPRIDRZ-UHFFFAOYSA-N
XLogP5.51
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate (CID 46832612) is ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
The InChIKey is UZLFMMXJPRIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c1-2-40-28(39)20-8-11-22(12-9-20)36-14-16-37(17-15-36)23-13-10-21(18-33-23)34-26(38)24-25(29(30,31)32)41-27(35-24)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,34,38).
What are the key properties of ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate has a molecular weight of 565.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 46832612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).