2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid

C26H23ClF2N2O4 — CID 162657186

IUPAC2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1
InChIInChI=1S/C26H23ClF2N2O4/c27-21-13-22(29)20(12-24(21)35-19-5-2-8-30-14-19)15-3-1-4-16(9-15)26(34)31-23-7-6-18(28)10-17(23)11-25(32)33/h1,3-4,6-7,9-10,12-13,19,30H,2,5,8,11,14H2,(H,31,34)(H,32,33)/t19-/m1/s1
InChIKeyFFEPTZHWLQHZBI-LJQANCHMSA-N
MW500.93 g/mol
LogP5.30
Rot. Bonds7

About 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid

2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid (PubChem CID 162657186) has the molecular formula C26H23ClF2N2O4 and a molecular weight of 500.93 g/mol. Its IUPAC name is 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
PubChem CID162657186
Molecular FormulaC26H23ClF2N2O4
Molecular Weight500.93 g/mol
Exact Mass500.13
IUPAC Name2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1
InChIInChI=1S/C26H23ClF2N2O4/c27-21-13-22(29)20(12-24(21)35-19-5-2-8-30-14-19)15-3-1-4-16(9-15)26(34)31-23-7-6-18(28)10-17(23)11-25(32)33/h1,3-4,6-7,9-10,12-13,19,30H,2,5,8,11,14H2,(H,31,34)(H,32,33)/t19-/m1/s1
InChIKeyFFEPTZHWLQHZBI-LJQANCHMSA-N
XLogP5.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 55.30
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-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid (CID 162657186) is 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid is O=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1.
What is the InChIKey of 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
The InChIKey is FFEPTZHWLQHZBI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23ClF2N2O4/c27-21-13-22(29)20(12-24(21)35-19-5-2-8-30-14-19)15-3-1-4-16(9-15)26(34)31-23-7-6-18(28)10-17(23)11-25(32)33/h1,3-4,6-7,9-10,12-13,19,30H,2,5,8,11,14H2,(H,31,34)(H,32,33)/t19-/m1/s1.
What are the key properties of 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid has a molecular weight of 500.93 g/mol, XLogP of 5.30, 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-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 162657186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).