3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid

C31H31FN4O5 — CID 69409879

IUPAC3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C31H31FN4O5/c1-35(25-12-15-36(16-13-25)19-23-3-2-22(31(38)39)18-28(23)32)20-29(37)34-24-6-10-27(11-7-24)41-26-8-4-21(5-9-26)30-33-14-17-40-30/h2-11,14,17-18,25H,12-13,15-16,19-20H2,1H3,(H,34,37)(H,38,39)
InChIKeyFDRJBAYFYKXIAL-UHFFFAOYSA-N
MW558.61 g/mol
LogP5.51
Rot. Bonds10

About 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid

3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69409879) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID69409879
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Name3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C31H31FN4O5/c1-35(25-12-15-36(16-13-25)19-23-3-2-22(31(38)39)18-28(23)32)20-29(37)34-24-6-10-27(11-7-24)41-26-8-4-21(5-9-26)30-33-14-17-40-30/h2-11,14,17-18,25H,12-13,15-16,19-20H2,1H3,(H,34,37)(H,38,39)
InChIKeyFDRJBAYFYKXIAL-UHFFFAOYSA-N
XLogP5.51
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
6-[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 69402361
4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69410266
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 100683953
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66372220
2-[cyclohexyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide chloride
CID 53351089
N-(4-ethoxyphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607524
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
2-[cyclopropyl(methyl)amino]-N-(4-fluorophenyl)acetamide
CID 47166447

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 69409879) is 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is FDRJBAYFYKXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-35(25-12-15-36(16-13-25)19-23-3-2-22(31(38)39)18-28(23)32)20-29(37)34-24-6-10-27(11-7-24)41-26-8-4-21(5-9-26)30-33-14-17-40-30/h2-11,14,17-18,25H,12-13,15-16,19-20H2,1H3,(H,34,37)(H,38,39).
What are the key properties of 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid?
3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 558.61 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[methyl-[2-[4-[4-(1,3-oxazol-2-yl)phenoxy]anilino]-2-oxoethyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69409879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).