3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

C26H28N4O5 — CID 118366267

IUPAC3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C26H28N4O5/c1-2-34-22-10-3-4-11-23(22)35-21-9-6-12-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-7-5-8-19(13-18)25(32)33/h3-5,7-8,10-11,13,15-16,21H,2,6,9,12,14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKeyIDVOZBCJUVAIMF-OAQYLSRUSA-N
MW476.53 g/mol
LogP3.55
Rot. Bonds9

About 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 118366267) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
PubChem CID118366267
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C26H28N4O5/c1-2-34-22-10-3-4-11-23(22)35-21-9-6-12-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-7-5-8-19(13-18)25(32)33/h3-5,7-8,10-11,13,15-16,21H,2,6,9,12,14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKeyIDVOZBCJUVAIMF-OAQYLSRUSA-N
XLogP3.55
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (CID 118366267) is 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(=O)O)c3)cn2)C1.
What is the InChIKey of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is IDVOZBCJUVAIMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-34-22-10-3-4-11-23(22)35-21-9-6-12-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-7-5-8-19(13-18)25(32)33/h3-5,7-8,10-11,13,15-16,21H,2,6,9,12,14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1.
What are the key properties of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118366267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).