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

C26H27FN4O5 — CID 118366220

IUPAC3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid
SMILESCCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3cc(C(=O)O)ccc3F)cn2)C1
InChIInChI=1S/C26H27FN4O5/c1-2-35-22-7-3-4-8-23(22)36-20-6-5-11-31(16-20)26-29-14-19(15-30-26)24(32)28-13-18-12-17(25(33)34)9-10-21(18)27/h3-4,7-10,12,14-15,20H,2,5-6,11,13,16H2,1H3,(H,28,32)(H,33,34)
InChIKeyXJADOWJOKWHQML-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.69
Rot. Bonds9

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

3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid (PubChem CID 118366220) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid
PubChem CID118366220
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid
SMILESCCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3cc(C(=O)O)ccc3F)cn2)C1
InChIInChI=1S/C26H27FN4O5/c1-2-35-22-7-3-4-8-23(22)36-20-6-5-11-31(16-20)26-29-14-19(15-30-26)24(32)28-13-18-12-17(25(33)34)9-10-21(18)27/h3-4,7-10,12,14-15,20H,2,5-6,11,13,16H2,1H3,(H,28,32)(H,33,34)
InChIKeyXJADOWJOKWHQML-UHFFFAOYSA-N
XLogP3.69
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid with MolForge

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Related Compounds

4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 118366214
2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid
CID 118366237
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 166709056
2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
CID 118366228
2-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 118366256
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
N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 156827869
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
2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256918
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257408

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid (CID 118366220) is 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid is CCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3cc(C(=O)O)ccc3F)cn2)C1.
What is the InChIKey of 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid?
The InChIKey is XJADOWJOKWHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-2-35-22-7-3-4-8-23(22)36-20-6-5-11-31(16-20)26-29-14-19(15-30-26)24(32)28-13-18-12-17(25(33)34)9-10-21(18)27/h3-4,7-10,12,14-15,20H,2,5-6,11,13,16H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid?
3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid has a molecular weight of 494.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 118366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).