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

C30H27F3N4O4 — CID 46832610

IUPACethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C30H27F3N4O4/c1-2-40-29(39)22-10-8-19(9-11-22)20-14-16-37(17-15-20)24-13-12-23(18-34-24)35-27(38)25-26(30(31,32)33)41-28(36-25)21-6-4-3-5-7-21/h3-13,18,20H,2,14-17H2,1H3,(H,35,38)
InChIKeyUYYJXIZWGYSQEE-UHFFFAOYSA-N
MW564.56 g/mol
LogP6.57
Rot. Bonds7

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

ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate (PubChem CID 46832610) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate
PubChem CID46832610
Molecular FormulaC30H27F3N4O4
Molecular Weight564.56 g/mol
Exact Mass564.20
IUPAC Nameethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C30H27F3N4O4/c1-2-40-29(39)22-10-8-19(9-11-22)20-14-16-37(17-15-20)24-13-12-23(18-34-24)35-27(38)25-26(30(31,32)33)41-28(36-25)21-6-4-3-5-7-21/h3-13,18,20H,2,14-17H2,1H3,(H,35,38)
InChIKeyUYYJXIZWGYSQEE-UHFFFAOYSA-N
XLogP6.57
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate?
The IUPAC name of ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate (CID 46832610) is ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate is CCOC(=O)c1ccc(C2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate?
The InChIKey is UYYJXIZWGYSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-2-40-29(39)22-10-8-19(9-11-22)20-14-16-37(17-15-20)24-13-12-23(18-34-24)35-27(38)25-26(30(31,32)33)41-28(36-25)21-6-4-3-5-7-21/h3-13,18,20H,2,14-17H2,1H3,(H,35,38).
What are the key properties of ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate?
ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate has a molecular weight of 564.56 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 46832610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).