4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

C26H28N4O5 — CID 118366214

IUPAC4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C26H28N4O5/c1-2-34-22-7-3-4-8-23(22)35-21-6-5-13-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-9-11-19(12-10-18)25(32)33/h3-4,7-12,15-16,21H,2,5-6,13-14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKeyWAHMOSYMOMHFDH-OAQYLSRUSA-N
MW476.53 g/mol
LogP3.55
Rot. Bonds9

About 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 118366214) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
PubChem CID118366214
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C26H28N4O5/c1-2-34-22-7-3-4-8-23(22)35-21-6-5-13-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-9-11-19(12-10-18)25(32)33/h3-4,7-12,15-16,21H,2,5-6,13-14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKeyWAHMOSYMOMHFDH-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 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
CID 118366228
2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid
CID 118366237
3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid
CID 118366220
2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
CID 136970197
2-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 118366256
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 166709056
2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[2-(3-hydroxypyrazolidin-4-yl)ethyl]pyrimidine-5-carboxamide
CID 138403894
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 156827869
N-[(4-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257604
2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 156541353
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (CID 118366214) is 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cn2)C1.
What is the InChIKey of 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WAHMOSYMOMHFDH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-34-22-7-3-4-8-23(22)35-21-6-5-13-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-9-11-19(12-10-18)25(32)33/h3-4,7-12,15-16,21H,2,5-6,13-14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1.
What are the key properties of 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?
4-[[[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 4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118366214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).