3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C31H29N3O5 — CID 56839731

IUPAC3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cn3)CC2)c1
InChIInChI=1S/C31H29N3O5/c35-30(23-9-12-27(13-10-23)39-26-6-2-1-3-7-26)33-25-11-14-29(32-20-25)34-17-15-22(16-18-34)21-38-28-8-4-5-24(19-28)31(36)37/h1-14,19-20,22H,15-18,21H2,(H,33,35)(H,36,37)
InChIKeyLXQZUWRDTHQEMT-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.12
Rot. Bonds9

About 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 56839731) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID56839731
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cn3)CC2)c1
InChIInChI=1S/C31H29N3O5/c35-30(23-9-12-27(13-10-23)39-26-6-2-1-3-7-26)33-25-11-14-29(32-20-25)34-17-15-22(16-18-34)21-38-28-8-4-5-24(19-28)31(36)37/h1-14,19-20,22H,15-18,21H2,(H,33,35)(H,36,37)
InChIKeyLXQZUWRDTHQEMT-UHFFFAOYSA-N
XLogP6.12
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid with MolForge

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Related Compounds

4-[2-(2-Ethyl-5-methoxy-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzoic acid
CID 3012025
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 71550913
N-[6-(Cyclohexanecarbonyl-amino)-pyridin-3-yl]-3-methoxy-benzamide
CID 1452688
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
6-[2-(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-1-carboxylic acid
CID 3012019
4-[2-(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]benzoic acid
CID 5279257
N3-(4-Methoxybenzoyl)-N2-[1-(4-pyridyl)-piperidin-4-ylmethyl]-2,3-pyridinediamine
CID 9825165
6-(3,5-Bis-benzyloxy-benzoylamino)-nicotinic acid
CID 10161315
4-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52916959
3-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52917768
3-[[1-[5-(Naphthalene-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839306
3-[[1-[5-(Quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839506

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 56839731) is 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cn3)CC2)c1.
What is the InChIKey of 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is LXQZUWRDTHQEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5/c35-30(23-9-12-27(13-10-23)39-26-6-2-1-3-7-26)33-25-11-14-29(32-20-25)34-17-15-22(16-18-34)21-38-28-8-4-5-24(19-28)31(36)37/h1-14,19-20,22H,15-18,21H2,(H,33,35)(H,36,37).
What are the key properties of 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 523.59 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 56839731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).