4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride

C24H24ClF2N3O4 — CID 169080353

IUPAC4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccc(F)cc4F)on3)CC2)cc1
InChIInChI=1S/C24H23F2N3O4.ClH/c25-18-5-6-19(20(26)11-18)22-12-21(28-33-22)23(30)27-13-15-7-9-29(10-8-15)14-16-1-3-17(4-2-16)24(31)32;/h1-6,11-12,15H,7-10,13-14H2,(H,27,30)(H,31,32);1H
InChIKeyLKNDUEMWFZOGIT-UHFFFAOYSA-N
MW491.92 g/mol
LogP4.38
Rot. Bonds7

About 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride

4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride (PubChem CID 169080353) has the molecular formula C24H24ClF2N3O4 and a molecular weight of 491.92 g/mol. Its IUPAC name is 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride
PubChem CID169080353
Molecular FormulaC24H24ClF2N3O4
Molecular Weight491.92 g/mol
Exact Mass491.14
IUPAC Name4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccc(F)cc4F)on3)CC2)cc1
InChIInChI=1S/C24H23F2N3O4.ClH/c25-18-5-6-19(20(26)11-18)22-12-21(28-33-22)23(30)27-13-15-7-9-29(10-8-15)14-16-1-3-17(4-2-16)24(31)32;/h1-6,11-12,15H,7-10,13-14H2,(H,27,30)(H,31,32);1H
InChIKeyLKNDUEMWFZOGIT-UHFFFAOYSA-N
XLogP4.38
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,4-difluorophenyl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 169080373
N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 170195098
N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 169080368
N-(1-benzylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162651161
(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211299
5-cyclopropyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 119041616
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 169172884
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828013

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride (CID 169080353) is 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CN2CCC(CNC(=O)c3cc(-c4ccc(F)cc4F)on3)CC2)cc1.
What is the InChIKey of 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride?
The InChIKey is LKNDUEMWFZOGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4.ClH/c25-18-5-6-19(20(26)11-18)22-12-21(28-33-22)23(30)27-13-15-7-9-29(10-8-15)14-16-1-3-17(4-2-16)24(31)32;/h1-6,11-12,15H,7-10,13-14H2,(H,27,30)(H,31,32);1H.
What are the key properties of 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride?
4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 491.92 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169080353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).