2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid

C35H33N3O5 — CID 71552091

IUPAC2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(CC(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C35H33N3O5/c1-23-30-20-27(26-7-3-2-4-8-26)10-12-31(30)43-34(23)35(41)37-28-11-13-32(36-21-28)38-16-14-24(15-17-38)22-42-29-9-5-6-25(18-29)19-33(39)40/h2-13,18,20-21,24H,14-17,19,22H2,1H3,(H,37,41)(H,39,40)
InChIKeyQTUZWWMPCWBLRT-UHFFFAOYSA-N
MW575.67 g/mol
LogP6.98
Rot. Bonds9

About 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid

2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid (PubChem CID 71552091) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid
PubChem CID71552091
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(CC(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C35H33N3O5/c1-23-30-20-27(26-7-3-2-4-8-26)10-12-31(30)43-34(23)35(41)37-28-11-13-32(36-21-28)38-16-14-24(15-17-38)22-42-29-9-5-6-25(18-29)19-33(39)40/h2-13,18,20-21,24H,14-17,19,22H2,1H3,(H,37,41)(H,39,40)
InChIKeyQTUZWWMPCWBLRT-UHFFFAOYSA-N
XLogP6.98
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid (CID 71552091) is 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid is Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(CC(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is QTUZWWMPCWBLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-23-30-20-27(26-7-3-2-4-8-26)10-12-31(30)43-34(23)35(41)37-28-11-13-32(36-21-28)38-16-14-24(15-17-38)22-42-29-9-5-6-25(18-29)19-33(39)40/h2-13,18,20-21,24H,14-17,19,22H2,1H3,(H,37,41)(H,39,40).
What are the key properties of 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 575.67 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 71552091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).