2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid

C26H24ClFN2O4 — CID 162659507

IUPAC2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2F)c1
InChIInChI=1S/C26H24ClFN2O4/c27-21-11-10-20(24(28)25(21)34-19-8-4-12-29-15-19)16-6-3-7-18(13-16)26(33)30-22-9-2-1-5-17(22)14-23(31)32/h1-3,5-7,9-11,13,19,29H,4,8,12,14-15H2,(H,30,33)(H,31,32)/t19-/m1/s1
InChIKeyGFZGZLKOWGFBSB-LJQANCHMSA-N
MW482.94 g/mol
LogP5.16
Rot. Bonds7

About 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid

2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 162659507) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID162659507
Molecular FormulaC26H24ClFN2O4
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC Name2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2F)c1
InChIInChI=1S/C26H24ClFN2O4/c27-21-11-10-20(24(28)25(21)34-19-8-4-12-29-15-19)16-6-3-7-18(13-16)26(33)30-22-9-2-1-5-17(22)14-23(31)32/h1-3,5-7,9-11,13,19,29H,4,8,12,14-15H2,(H,30,33)(H,31,32)/t19-/m1/s1
InChIKeyGFZGZLKOWGFBSB-LJQANCHMSA-N
XLogP5.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid (CID 162659507) is 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2F)c1.
What is the InChIKey of 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is GFZGZLKOWGFBSB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c27-21-11-10-20(24(28)25(21)34-19-8-4-12-29-15-19)16-6-3-7-18(13-16)26(33)30-22-9-2-1-5-17(22)14-23(31)32/h1-3,5-7,9-11,13,19,29H,4,8,12,14-15H2,(H,30,33)(H,31,32)/t19-/m1/s1.
What are the key properties of 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid?
2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 482.94 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 162659507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).