1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one

C22H33FN2O3 — CID 167901145

IUPAC1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(CNc2cc(F)ccc2OCC2CCCO2)CC1
InChIInChI=1S/C22H33FN2O3/c1-16(2)12-22(26)25-9-7-17(8-10-25)14-24-20-13-18(23)5-6-21(20)28-15-19-4-3-11-27-19/h5-6,13,16-17,19,24H,3-4,7-12,14-15H2,1-2H3
InChIKeyULDZEPQGNCCNHB-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.08
Rot. Bonds8

About 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 167901145) has the molecular formula C22H33FN2O3 and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID167901145
Molecular FormulaC22H33FN2O3
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Name1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(CNc2cc(F)ccc2OCC2CCCO2)CC1
InChIInChI=1S/C22H33FN2O3/c1-16(2)12-22(26)25-9-7-17(8-10-25)14-24-20-13-18(23)5-6-21(20)28-15-19-4-3-11-27-19/h5-6,13,16-17,19,24H,3-4,7-12,14-15H2,1-2H3
InChIKeyULDZEPQGNCCNHB-UHFFFAOYSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[4-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]piperidin-1-yl]ethanone
CID 97332544
N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
3-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2-methylbutanamide
CID 120500648
(2R)-2-[5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]anilino]-N-(methylcarbamoyl)propanamide
CID 95323022
3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid
CID 122029822
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-pyridin-4-ylethyl]aniline
CID 99781783
(2R)-N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-2-imidazol-1-ylpropanamide
CID 95616239
1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079701
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 56783381
5-fluoro-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2-carboxamide
CID 126794671
5-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119125471

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one (CID 167901145) is 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(CNc2cc(F)ccc2OCC2CCCO2)CC1.
What is the InChIKey of 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ULDZEPQGNCCNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3/c1-16(2)12-22(26)25-9-7-17(8-10-25)14-24-20-13-18(23)5-6-21(20)28-15-19-4-3-11-27-19/h5-6,13,16-17,19,24H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 392.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 167901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).