4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid

C22H25F2N3O4 — CID 134209470

IUPAC4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
SMILESCC1(CN2CCC(NC(=O)c3cc(-c4ccc(F)cc4F)on3)C(C(=O)O)C2)CCC1
InChIInChI=1S/C22H25F2N3O4/c1-22(6-2-7-22)12-27-8-5-17(15(11-27)21(29)30)25-20(28)18-10-19(31-26-18)14-4-3-13(23)9-16(14)24/h3-4,9-10,15,17H,2,5-8,11-12H2,1H3,(H,25,28)(H,29,30)
InChIKeyQLRARIBFDPAJDW-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.31
Rot. Bonds6

About 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid

4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid (PubChem CID 134209470) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
PubChem CID134209470
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
SMILESCC1(CN2CCC(NC(=O)c3cc(-c4ccc(F)cc4F)on3)C(C(=O)O)C2)CCC1
InChIInChI=1S/C22H25F2N3O4/c1-22(6-2-7-22)12-27-8-5-17(15(11-27)21(29)30)25-20(28)18-10-19(31-26-18)14-4-3-13(23)9-16(14)24/h3-4,9-10,15,17H,2,5-8,11-12H2,1H3,(H,25,28)(H,29,30)
InChIKeyQLRARIBFDPAJDW-UHFFFAOYSA-N
XLogP3.31
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676410
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526
(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 156757588
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid
CID 150577491
ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 138676199
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]piperidine-3-carboxylic acid
CID 134211654
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine
CID 158213853
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid (CID 134209470) is 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid is CC1(CN2CCC(NC(=O)c3cc(-c4ccc(F)cc4F)on3)C(C(=O)O)C2)CCC1.
What is the InChIKey of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QLRARIBFDPAJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-22(6-2-7-22)12-27-8-5-17(15(11-27)21(29)30)25-20(28)18-10-19(31-26-18)14-4-3-13(23)9-16(14)24/h3-4,9-10,15,17H,2,5-8,11-12H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid?
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134209470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).