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

C18H18F5N3O4 — CID 156774405

IUPAC2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)o1
InChIInChI=1S/C18H18F5N3O4/c19-16(20)29-10-13-9-25(8-11-1-3-12(4-2-11)18(21,22)23)5-6-26(13)17-24-7-14(30-17)15(27)28/h1-4,7,13,16H,5-6,8-10H2,(H,27,28)/t13-/m0/s1
InChIKeyVGQXDVMZCQHKMH-ZDUSSCGKSA-N
MW435.35 g/mol
LogP3.32
Rot. Bonds7

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

2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 156774405) has the molecular formula C18H18F5N3O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid
PubChem CID156774405
Molecular FormulaC18H18F5N3O4
Molecular Weight435.35 g/mol
Exact Mass435.12
IUPAC Name2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)o1
InChIInChI=1S/C18H18F5N3O4/c19-16(20)29-10-13-9-25(8-11-1-3-12(4-2-11)18(21,22)23)5-6-26(13)17-24-7-14(30-17)15(27)28/h1-4,7,13,16H,5-6,8-10H2,(H,27,28)/t13-/m0/s1
InChIKeyVGQXDVMZCQHKMH-ZDUSSCGKSA-N
XLogP3.32
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid (CID 156774405) is 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2COC(F)F)o1.
What is the InChIKey of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is VGQXDVMZCQHKMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F5N3O4/c19-16(20)29-10-13-9-25(8-11-1-3-12(4-2-11)18(21,22)23)5-6-26(13)17-24-7-14(30-17)15(27)28/h1-4,7,13,16H,5-6,8-10H2,(H,27,28)/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 435.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 156774405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).