2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid

C23H26FN3O5 — CID 87201759

IUPAC2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCOc1ccc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc1OCCF
InChIInChI=1S/C23H26FN3O5/c1-30-19-5-2-15(12-21(19)31-11-8-24)14-27-9-6-17(7-10-27)25-23-26-18-4-3-16(22(28)29)13-20(18)32-23/h2-5,12-13,17H,6-11,14H2,1H3,(H,25,26)(H,28,29)
InChIKeyPPCSTSDOKZHEHF-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.96
Rot. Bonds9

About 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid

2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 87201759) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID87201759
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCOc1ccc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc1OCCF
InChIInChI=1S/C23H26FN3O5/c1-30-19-5-2-15(12-21(19)31-11-8-24)14-27-9-6-17(7-10-27)25-23-26-18-4-3-16(22(28)29)13-20(18)32-23/h2-5,12-13,17H,6-11,14H2,1H3,(H,25,26)(H,28,29)
InChIKeyPPCSTSDOKZHEHF-UHFFFAOYSA-N
XLogP3.96
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid with MolForge

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Related Compounds

[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate
CID 87201781
2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid
CID 87542892
methyl 2-[[1-[[4-fluoro-3-(2-fluoroethoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 87543116
N-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 141184288
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
N-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpyridin-3-amine
CID 24826792
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690777

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid (CID 87201759) is 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid is COc1ccc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc1OCCF.
What is the InChIKey of 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is PPCSTSDOKZHEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-30-19-5-2-15(12-21(19)31-11-8-24)14-27-9-6-17(7-10-27)25-23-26-18-4-3-16(22(28)29)13-20(18)32-23/h2-5,12-13,17H,6-11,14H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid?
2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 443.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 87201759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).