5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid

C24H24FN3O5 — CID 91101322

IUPAC5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1(CN2CCC(Cc3ccc(F)cc3)CC2)C=C(c2ccc3[nH]c(=O)oc3c2)NO1
InChIInChI=1S/C24H24FN3O5/c25-18-4-1-15(2-5-18)11-16-7-9-28(10-8-16)14-24(22(29)30)13-20(27-33-24)17-3-6-19-21(12-17)32-23(31)26-19/h1-6,12-13,16,27H,7-11,14H2,(H,26,31)(H,29,30)
InChIKeyHLKIUFCFIDLSEL-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.91
Rot. Bonds6

About 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid

5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid (PubChem CID 91101322) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid
PubChem CID91101322
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1(CN2CCC(Cc3ccc(F)cc3)CC2)C=C(c2ccc3[nH]c(=O)oc3c2)NO1
InChIInChI=1S/C24H24FN3O5/c25-18-4-1-15(2-5-18)11-16-7-9-28(10-8-16)14-24(22(29)30)13-20(27-33-24)17-3-6-19-21(12-17)32-23(31)26-19/h1-6,12-13,16,27H,7-11,14H2,(H,26,31)(H,29,30)
InChIKeyHLKIUFCFIDLSEL-UHFFFAOYSA-N
XLogP2.91
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3H-1,3-benzoxazol-2-one
CID 142134724
6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,5-dihydropyrrolo[3,2-f][1,3]benzoxazol-2-one
CID 22350190
6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 18002817
6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
CID 91318020
6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 70018288
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 10111406
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 10293256
2-[1-(4-fluorophenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25256884
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 46914883
3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
CID 116930147
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 42557787

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid (CID 91101322) is 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid is O=C(O)C1(CN2CCC(Cc3ccc(F)cc3)CC2)C=C(c2ccc3[nH]c(=O)oc3c2)NO1.
What is the InChIKey of 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid?
The InChIKey is HLKIUFCFIDLSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c25-18-4-1-15(2-5-18)11-16-7-9-28(10-8-16)14-24(22(29)30)13-20(27-33-24)17-3-6-19-21(12-17)32-23(31)26-19/h1-6,12-13,16,27H,7-11,14H2,(H,26,31)(H,29,30).
What are the key properties of 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid?
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 91101322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).