3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C35H31FN2O5 — CID 159768883

IUPAC3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3F)cc12
InChIInChI=1S/C35H31FN2O5/c1-22-29-19-25(28-7-2-3-8-30(28)36)10-11-32(29)43-34(22)31(39)17-24-9-12-33(37-20-24)38-15-13-23(14-16-38)21-42-27-6-4-5-26(18-27)35(40)41/h2-12,18-20,23H,13-17,21H2,1H3,(H,40,41)
InChIKeyRAQAGROBWVYBSV-UHFFFAOYSA-N
MW578.64 g/mol
LogP7.36
Rot. Bonds9

About 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 159768883) has the molecular formula C35H31FN2O5 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID159768883
Molecular FormulaC35H31FN2O5
Molecular Weight578.64 g/mol
Exact Mass578.22
IUPAC Name3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3F)cc12
InChIInChI=1S/C35H31FN2O5/c1-22-29-19-25(28-7-2-3-8-30(28)36)10-11-32(29)43-34(22)31(39)17-24-9-12-33(37-20-24)38-15-13-23(14-16-38)21-42-27-6-4-5-26(18-27)35(40)41/h2-12,18-20,23H,13-17,21H2,1H3,(H,40,41)
InChIKeyRAQAGROBWVYBSV-UHFFFAOYSA-N
XLogP7.36
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
CID 159414721
1-(3,5-dimethyl-1-benzofuran-2-yl)-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 159534160
methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate
CID 123810166
3-[[1-[5-(2,1-benzoxazole-3-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839511
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920
3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56838868
3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839514
2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 58428491
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
6-[4-[(3-acetylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboximidamide
CID 118134686
N-cyclopropyl-6-[4-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526655
3-(cyclooctylmethoxy)benzoic acid
CID 58347494

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 159768883) is 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3F)cc12.
What is the InChIKey of 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is RAQAGROBWVYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O5/c1-22-29-19-25(28-7-2-3-8-30(28)36)10-11-32(29)43-34(22)31(39)17-24-9-12-33(37-20-24)38-15-13-23(14-16-38)21-42-27-6-4-5-26(18-27)35(40)41/h2-12,18-20,23H,13-17,21H2,1H3,(H,40,41).
What are the key properties of 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 578.64 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 159768883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).