4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid

C22H27F2N3O4 — CID 174979526

IUPAC4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
SMILESCCCC(CC)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)C(C(=O)O)C1
InChIInChI=1S/C22H27F2N3O4/c1-3-5-14(4-2)27-9-8-18(16(12-27)22(29)30)25-21(28)19-11-20(31-26-19)15-7-6-13(23)10-17(15)24/h6-7,10-11,14,16,18H,3-5,8-9,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyUWLWZGAWAKWSME-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.70
Rot. Bonds8

About 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid

4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid (PubChem CID 174979526) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
PubChem CID174979526
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
SMILESCCCC(CC)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)C(C(=O)O)C1
InChIInChI=1S/C22H27F2N3O4/c1-3-5-14(4-2)27-9-8-18(16(12-27)22(29)30)25-21(28)19-11-20(31-26-19)15-7-6-13(23)10-17(15)24/h6-7,10-11,14,16,18H,3-5,8-9,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyUWLWZGAWAKWSME-UHFFFAOYSA-N
XLogP3.70
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211654
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate
CID 154585117
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid?
The IUPAC name of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid (CID 174979526) is 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid is CCCC(CC)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)C(C(=O)O)C1.
What is the InChIKey of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid?
The InChIKey is UWLWZGAWAKWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-3-5-14(4-2)27-9-8-18(16(12-27)22(29)30)25-21(28)19-11-20(31-26-19)15-7-6-13(23)10-17(15)24/h6-7,10-11,14,16,18H,3-5,8-9,12H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid?
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid has a molecular weight of 435.47 g/mol, XLogP of 3.70, 8 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-hexan-3-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 174979526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).