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

C32H29N3O5 — CID 71552092

IUPAC3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)cn3)CC2)c1
InChIInChI=1S/C32H29N3O5/c36-30(23-5-2-1-3-6-23)24-9-11-25(12-10-24)31(37)34-27-13-14-29(33-20-27)35-17-15-22(16-18-35)21-40-28-8-4-7-26(19-28)32(38)39/h1-14,19-20,22H,15-18,21H2,(H,34,37)(H,38,39)
InChIKeyAXLOLNMVSWAIGG-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.56
Rot. Bonds9

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

3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 71552092) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID71552092
Molecular FormulaC32H29N3O5
Molecular Weight535.60 g/mol
Exact Mass535.21
IUPAC Name3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)cn3)CC2)c1
InChIInChI=1S/C32H29N3O5/c36-30(23-5-2-1-3-6-23)24-9-11-25(12-10-24)31(37)34-27-13-14-29(33-20-27)35-17-15-22(16-18-35)21-40-28-8-4-7-26(19-28)32(38)39/h1-14,19-20,22H,15-18,21H2,(H,34,37)(H,38,39)
InChIKeyAXLOLNMVSWAIGG-UHFFFAOYSA-N
XLogP5.56
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 71552092) is 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)cn3)CC2)c1.
What is the InChIKey of 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is AXLOLNMVSWAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5/c36-30(23-5-2-1-3-6-23)24-9-11-25(12-10-24)31(37)34-27-13-14-29(33-20-27)35-17-15-22(16-18-35)21-40-28-8-4-7-26(19-28)32(38)39/h1-14,19-20,22H,15-18,21H2,(H,34,37)(H,38,39).
What are the key properties of 3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[(4-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 535.60 g/mol, XLogP of 5.56, 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-benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 71552092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).