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

C32H31N3O4 — CID 56839514

IUPAC3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccccc4Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C32H31N3O4/c36-31(29-12-5-4-9-25(29)19-23-7-2-1-3-8-23)34-27-13-14-30(33-21-27)35-17-15-24(16-18-35)22-39-28-11-6-10-26(20-28)32(37)38/h1-14,20-21,24H,15-19,22H2,(H,34,36)(H,37,38)
InChIKeyGKVSUVIFWRTJEP-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.92
Rot. Bonds9

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

3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 56839514) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID56839514
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccccc4Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C32H31N3O4/c36-31(29-12-5-4-9-25(29)19-23-7-2-1-3-8-23)34-27-13-14-30(33-21-27)35-17-15-24(16-18-35)22-39-28-11-6-10-26(20-28)32(37)38/h1-14,20-21,24H,15-19,22H2,(H,34,36)(H,37,38)
InChIKeyGKVSUVIFWRTJEP-UHFFFAOYSA-N
XLogP5.92
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56838868
3-[[1-[5-(2,1-benzoxazole-3-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839511
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 113015459
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-3-fluorobenzamide
CID 113015460
3-methoxy-N-[6-[4-(2-phenylacetyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053043
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]cyclopropanecarboxamide
CID 113015446
6-(4-benzylpiperidin-1-yl)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109161603
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
CID 56839505
2-benzyl-N-(3-methoxyphenyl)benzamide
CID 26914636
[6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-3-pyridinyl]carbamic acid
CID 174107198

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 56839514) is 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccccc4Cc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is GKVSUVIFWRTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c36-31(29-12-5-4-9-25(29)19-23-7-2-1-3-8-23)34-27-13-14-30(33-21-27)35-17-15-24(16-18-35)22-39-28-11-6-10-26(20-28)32(37)38/h1-14,20-21,24H,15-19,22H2,(H,34,36)(H,37,38).
What are the key properties of 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 56839514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).