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

C27H26F3N3O4 — CID 56838868

IUPAC3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCC(COc3cccc(C(=O)O)c3)CC2)nc1
InChIInChI=1S/C27H26F3N3O4/c28-27(29,30)21-5-1-3-19(13-21)14-25(34)32-22-7-8-24(31-16-22)33-11-9-18(10-12-33)17-37-23-6-2-4-20(15-23)26(35)36/h1-8,13,15-16,18H,9-12,14,17H2,(H,32,34)(H,35,36)
InChIKeyMQISAWSPBYOCAR-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.28
Rot. Bonds8

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

3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 56838868) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID56838868
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCC(COc3cccc(C(=O)O)c3)CC2)nc1
InChIInChI=1S/C27H26F3N3O4/c28-27(29,30)21-5-1-3-19(13-21)14-25(34)32-22-7-8-24(31-16-22)33-11-9-18(10-12-33)17-37-23-6-2-4-20(15-23)26(35)36/h1-8,13,15-16,18H,9-12,14,17H2,(H,32,34)(H,35,36)
InChIKeyMQISAWSPBYOCAR-UHFFFAOYSA-N
XLogP5.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839514
3-[[1-[5-(2,1-benzoxazole-3-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839511
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-3-fluorobenzamide
CID 113015460
2-phenyl-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]acetamide
CID 155597278
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42850057
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
N-(2-ethoxypyrimidin-5-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122302066
6-[4-[(3-acetylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboximidamide
CID 118134686

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 56838868) is 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCC(COc3cccc(C(=O)O)c3)CC2)nc1.
What is the InChIKey of 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is MQISAWSPBYOCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c28-27(29,30)21-5-1-3-19(13-21)14-25(34)32-22-7-8-24(31-16-22)33-11-9-18(10-12-33)17-37-23-6-2-4-20(15-23)26(35)36/h1-8,13,15-16,18H,9-12,14,17H2,(H,32,34)(H,35,36).
What are the key properties of 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 513.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 56838868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).