2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid

C23H26FN3O4 — CID 87542892

IUPAC2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid
SMILESCc1ccc(CN2CCC(Nc3nc4cccc(C(=O)O)c4o3)CC2)cc1OCCF
InChIInChI=1S/C23H26FN3O4/c1-15-5-6-16(13-20(15)30-12-9-24)14-27-10-7-17(8-11-27)25-23-26-19-4-2-3-18(22(28)29)21(19)31-23/h2-6,13,17H,7-12,14H2,1H3,(H,25,26)(H,28,29)
InChIKeyRJRBRLZVVYOMEO-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.26
Rot. Bonds8

About 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid

2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid (PubChem CID 87542892) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid
PubChem CID87542892
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid
SMILESCc1ccc(CN2CCC(Nc3nc4cccc(C(=O)O)c4o3)CC2)cc1OCCF
InChIInChI=1S/C23H26FN3O4/c1-15-5-6-16(13-20(15)30-12-9-24)14-27-10-7-17(8-11-27)25-23-26-19-4-2-3-18(22(28)29)21(19)31-23/h2-6,13,17H,7-12,14H2,1H3,(H,25,26)(H,28,29)
InChIKeyRJRBRLZVVYOMEO-UHFFFAOYSA-N
XLogP4.26
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid with MolForge

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Related Compounds

methyl 2-[[1-[[4-fluoro-3-(2-fluoroethoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 87543116
2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 87201759
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate
CID 87201781
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate
CID 66912180
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
CID 66912430
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid (CID 87542892) is 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid is Cc1ccc(CN2CCC(Nc3nc4cccc(C(=O)O)c4o3)CC2)cc1OCCF.
What is the InChIKey of 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is RJRBRLZVVYOMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-15-5-6-16(13-20(15)30-12-9-24)14-27-10-7-17(8-11-27)25-23-26-19-4-2-3-18(22(28)29)21(19)31-23/h2-6,13,17H,7-12,14H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid?
2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 87542892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).