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

C27H30N4O5 — CID 118366170

IUPAC3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cc(C(=O)O)ccc3C)cn2)C1
InChIInChI=1S/C27H30N4O5/c1-3-35-23-8-4-5-9-24(23)36-22-7-6-12-31(17-22)27-29-15-21(16-30-27)25(32)28-14-20-13-19(26(33)34)11-10-18(20)2/h4-5,8-11,13,15-16,22H,3,6-7,12,14,17H2,1-2H3,(H,28,32)(H,33,34)/t22-/m1/s1
InChIKeyLQLBGDKWELXAMU-JOCHJYFZSA-N
MW490.56 g/mol
LogP3.86
Rot. Bonds9

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

3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid (PubChem CID 118366170) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid
PubChem CID118366170
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cc(C(=O)O)ccc3C)cn2)C1
InChIInChI=1S/C27H30N4O5/c1-3-35-23-8-4-5-9-24(23)36-22-7-6-12-31(17-22)27-29-15-21(16-30-27)25(32)28-14-20-13-19(26(33)34)11-10-18(20)2/h4-5,8-11,13,15-16,22H,3,6-7,12,14,17H2,1-2H3,(H,28,32)(H,33,34)/t22-/m1/s1
InChIKeyLQLBGDKWELXAMU-JOCHJYFZSA-N
XLogP3.86
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid (CID 118366170) is 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cc(C(=O)O)ccc3C)cn2)C1.
What is the InChIKey of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid?
The InChIKey is LQLBGDKWELXAMU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-3-35-23-8-4-5-9-24(23)36-22-7-6-12-31(17-22)27-29-15-21(16-30-27)25(32)28-14-20-13-19(26(33)34)11-10-18(20)2/h4-5,8-11,13,15-16,22H,3,6-7,12,14,17H2,1-2H3,(H,28,32)(H,33,34)/t22-/m1/s1.
What are the key properties of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid?
3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-methylbenzoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.86, 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]-4-methylbenzoic acid is sourced from PubChem (CID 118366170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).