4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid

C30H32F3N3O4 — CID 69400565

IUPAC4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(CN(CCC(F)(F)F)C1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H32F3N3O4/c31-30(32,33)16-19-36(25-14-17-35(18-15-25)20-22-6-8-23(9-7-22)29(38)39)21-28(37)34-24-10-12-27(13-11-24)40-26-4-2-1-3-5-26/h1-13,25H,14-21H2,(H,34,37)(H,38,39)
InChIKeyQVUPBKNTNARUFR-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.03
Rot. Bonds11

About 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69400565) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID69400565
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(CN(CCC(F)(F)F)C1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H32F3N3O4/c31-30(32,33)16-19-36(25-14-17-35(18-15-25)20-22-6-8-23(9-7-22)29(38)39)21-28(37)34-24-10-12-27(13-11-24)40-26-4-2-1-3-5-26/h1-13,25H,14-21H2,(H,34,37)(H,38,39)
InChIKeyQVUPBKNTNARUFR-UHFFFAOYSA-N
XLogP6.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)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
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69410266
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
2-[methyl(3,3,3-trifluoropropyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 166194514
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
2-(N-methyl-4-phenoxyanilino)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60616616
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399021
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid (CID 69400565) is 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid is O=C(CN(CCC(F)(F)F)C1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is QVUPBKNTNARUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c31-30(32,33)16-19-36(25-14-17-35(18-15-25)20-22-6-8-23(9-7-22)29(38)39)21-28(37)34-24-10-12-27(13-11-24)40-26-4-2-1-3-5-26/h1-13,25H,14-21H2,(H,34,37)(H,38,39).
What are the key properties of 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 555.60 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69400565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).