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

C35H31FN2O5 — CID 159414721

IUPAC3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C35H31FN2O5/c1-22-30-19-26(25-6-9-28(36)10-7-25)8-11-32(30)43-34(22)31(39)18-23-5-12-33(37-20-23)38-15-13-29(14-16-38)42-21-24-3-2-4-27(17-24)35(40)41/h2-12,17,19-20,29H,13-16,18,21H2,1H3,(H,40,41)
InChIKeyDNWPXKHIKJDOJD-UHFFFAOYSA-N
MW578.64 g/mol
LogP7.25
Rot. Bonds9

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

3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 159414721) has the molecular formula C35H31FN2O5 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
PubChem CID159414721
Molecular FormulaC35H31FN2O5
Molecular Weight578.64 g/mol
Exact Mass578.22
IUPAC Name3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C35H31FN2O5/c1-22-30-19-26(25-6-9-28(36)10-7-25)8-11-32(30)43-34(22)31(39)18-23-5-12-33(37-20-23)38-15-13-29(14-16-38)42-21-24-3-2-4-27(17-24)35(40)41/h2-12,17,19-20,29H,13-16,18,21H2,1H3,(H,40,41)
InChIKeyDNWPXKHIKJDOJD-UHFFFAOYSA-N
XLogP7.25
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 ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

4-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52916959
2-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52916960
3-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
CID 52917345
2-[[4-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
CID 52917417
3-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52917768
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917770
3-[[(3R)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
CID 67035960
2-[3-[[1-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid
CID 71552091
3-[[(3S)-1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
CID 71717630
(4-Ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 22923302
3-[[1-[5-[[5-(2-Fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
CID 52916793
3-[[1-[5-[[5-(2-Fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 52916877

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of 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) is 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccc(F)cc3)cc12.
What is the InChIKey of 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The InChIKey is DNWPXKHIKJDOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O5/c1-22-30-19-26(25-6-9-28(36)10-7-25)8-11-32(30)43-34(22)31(39)18-23-5-12-33(37-20-23)38-15-13-29(14-16-38)42-21-24-3-2-4-27(17-24)35(40)41/h2-12,17,19-20,29H,13-16,18,21H2,1H3,(H,40,41).
What are the key properties of 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 578.64 g/mol, XLogP of 7.25, 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-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 159414721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).