ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate

C20H22F5N3O4 — CID 156774435

IUPACethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)o1
InChIInChI=1S/C20H22F5N3O4/c1-2-30-17(29)16-9-26-19(32-16)28-8-7-27(11-15(28)12-31-18(21)22)10-13-3-5-14(6-4-13)20(23,24)25/h3-6,9,15,18H,2,7-8,10-12H2,1H3/t15-/m0/s1
InChIKeyAEPWWIJFOJXLPB-HNNXBMFYSA-N
MW463.40 g/mol
LogP3.80
Rot. Bonds8

About ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate

ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate (PubChem CID 156774435) has the molecular formula C20H22F5N3O4 and a molecular weight of 463.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
PubChem CID156774435
Molecular FormulaC20H22F5N3O4
Molecular Weight463.40 g/mol
Exact Mass463.15
IUPAC Nameethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)o1
InChIInChI=1S/C20H22F5N3O4/c1-2-30-17(29)16-9-26-19(32-16)28-8-7-27(11-15(28)12-31-18(21)22)10-13-3-5-14(6-4-13)20(23,24)25/h3-6,9,15,18H,2,7-8,10-12H2,1H3/t15-/m0/s1
InChIKeyAEPWWIJFOJXLPB-HNNXBMFYSA-N
XLogP3.80
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate (CID 156774435) is ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)o1.
What is the InChIKey of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is AEPWWIJFOJXLPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F5N3O4/c1-2-30-17(29)16-9-26-19(32-16)28-8-7-27(11-15(28)12-31-18(21)22)10-13-3-5-14(6-4-13)20(23,24)25/h3-6,9,15,18H,2,7-8,10-12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate?
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 463.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 156774435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).