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

C18H18F5N3O4 — CID 175152173

IUPAC2-[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)CC2COC(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)
InChIKeyVGQXDVMZCQHKMH-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.32
Rot. Bonds7

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

2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 175152173) has the molecular formula C18H18F5N3O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid
PubChem CID175152173
Molecular FormulaC18H18F5N3O4
Molecular Weight435.35 g/mol
Exact Mass435.12
IUPAC Name2-[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)CC2COC(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)
InChIKeyVGQXDVMZCQHKMH-UHFFFAOYSA-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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Related Compounds

2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid
CID 123200185
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 134521407
2-[4-[3-(3,5-Difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 134521409
2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 156774405
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
CID 156774435
Ethyl 2-[4-[1-(3-fluorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
CID 166308562
2-[3-(3,4-Difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 166434043
2-(Benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid
CID 70113165
2-[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 132258085
2-[4-(3-Phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 134521819
2-[4-[3-(3,5-Difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid;ethane
CID 142352226
2-{4-[(Benzyloxy)carbonyl]piperazin-1-yl}-1,3-oxazole-5-carboxylic acid
CID 165889770

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid (CID 175152173) is 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[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)CC2COC(F)F)o1.
What is the InChIKey of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is VGQXDVMZCQHKMH-UHFFFAOYSA-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).
What are the key properties of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid?
2-[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-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 175152173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).