ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate

C37H38F3N5O5 — CID 58428867

IUPACethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1cccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C37H38F3N5O5/c1-2-49-35(48)29-10-6-7-25(21-29)23-32(47)44-19-17-43(18-20-44)31-12-11-26(24-41-31)22-30(46)33-34(37(38,39)40)42-36(50-33)45-15-13-28(14-16-45)27-8-4-3-5-9-27/h3-12,21,24,28H,2,13-20,22-23H2,1H3
InChIKeyYXYQQMKKGCLUBO-UHFFFAOYSA-N
MW689.74 g/mol
LogP5.97
Rot. Bonds10

About ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate

ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate (PubChem CID 58428867) has the molecular formula C37H38F3N5O5 and a molecular weight of 689.74 g/mol. Its IUPAC name is ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate
PubChem CID58428867
Molecular FormulaC37H38F3N5O5
Molecular Weight689.74 g/mol
Exact Mass689.28
IUPAC Nameethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1cccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C37H38F3N5O5/c1-2-49-35(48)29-10-6-7-25(21-29)23-32(47)44-19-17-43(18-20-44)31-12-11-26(24-41-31)22-30(46)33-34(37(38,39)40)42-36(50-33)45-15-13-28(14-16-45)27-8-4-3-5-9-27/h3-12,21,24,28H,2,13-20,22-23H2,1H3
InChIKeyYXYQQMKKGCLUBO-UHFFFAOYSA-N
XLogP5.97
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-((2-Methoxyethyl)(methyl)amino)pyridin-3-yl)-2-phenyl-4-(trifluoromethyl)oxazole-5-carboxamide
CID 16112851
3-[[1-[5-[[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperidin-4-yl]methoxy]benzoic acid
CID 46208314
1-[(1-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)carbonyl]-4-pyridin-2-ylpiperazine
CID 3239292
[1-[[5-Methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309518
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 44528443
Ethyl 1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
CID 72545307
Ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 72545308
Ethyl 4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 72545309
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-morpholin-4-ylpyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 72190614
tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-morpholin-4-ylpyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoate
CID 118030751
1-({5-Methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(2-pyridinyl)piperazine
CID 16192406
[5-(3-Methylphenyl)-1,3-oxazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 126470532

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate (CID 58428867) is ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate is CCOC(=O)c1cccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?
The InChIKey is YXYQQMKKGCLUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O5/c1-2-49-35(48)29-10-6-7-25(21-29)23-32(47)44-19-17-43(18-20-44)31-12-11-26(24-41-31)22-30(46)33-34(37(38,39)40)42-36(50-33)45-15-13-28(14-16-45)27-8-4-3-5-9-27/h3-12,21,24,28H,2,13-20,22-23H2,1H3.
What are the key properties of ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate?
ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate has a molecular weight of 689.74 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-oxo-2-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethyl]benzoate is sourced from PubChem (CID 58428867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).