3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C19H22F4N2O3 — CID 154888259

IUPAC3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(Cc3ccccc3F)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN2O.C2HF3O2/c1-13-10-16(19-21-13)12-20-8-6-14(7-9-20)11-15-4-2-3-5-17(15)18;3-2(4,5)1(6)7/h2-5,10,14H,6-9,11-12H2,1H3;(H,6,7)
InChIKeyYYNIAZHRLAXMEC-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.21
Rot. Bonds4

About 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 154888259) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID154888259
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Name3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(Cc3ccccc3F)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN2O.C2HF3O2/c1-13-10-16(19-21-13)12-20-8-6-14(7-9-20)11-15-4-2-3-5-17(15)18;3-2(4,5)1(6)7/h2-5,10,14H,6-9,11-12H2,1H3;(H,6,7)
InChIKeyYYNIAZHRLAXMEC-UHFFFAOYSA-N
XLogP4.21
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 33106364
3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155835426
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 86907151
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 138004005
2-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]acetamide
CID 75370712
8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155833514
2-methyl-N-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 55256260
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155835081
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694354
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 60504200

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 154888259) is 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC(Cc3ccccc3F)CC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is YYNIAZHRLAXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O.C2HF3O2/c1-13-10-16(19-21-13)12-20-8-6-14(7-9-20)11-15-4-2-3-5-17(15)18;3-2(4,5)1(6)7/h2-5,10,14H,6-9,11-12H2,1H3;(H,6,7).
What are the key properties of 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 402.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).