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

C26H23ClF2N2O4 — CID 162652581

IUPAC2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2F)c1
InChIInChI=1S/C26H23ClF2N2O4/c27-21-8-7-20(24(29)25(21)35-19-5-2-10-30-14-19)15-3-1-4-16(11-15)26(34)31-22-9-6-18(28)12-17(22)13-23(32)33/h1,3-4,6-9,11-12,19,30H,2,5,10,13-14H2,(H,31,34)(H,32,33)/t19-/m1/s1
InChIKeyDVMBOXLPRVXDNY-LJQANCHMSA-N
MW500.93 g/mol
LogP5.30
Rot. Bonds7

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

2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid (PubChem CID 162652581) 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-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
PubChem CID162652581
Molecular FormulaC26H23ClF2N2O4
Molecular Weight500.93 g/mol
Exact Mass500.13
IUPAC Name2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2F)c1
InChIInChI=1S/C26H23ClF2N2O4/c27-21-8-7-20(24(29)25(21)35-19-5-2-10-30-14-19)15-3-1-4-16(11-15)26(34)31-22-9-6-18(28)12-17(22)13-23(32)33/h1,3-4,6-9,11-12,19,30H,2,5,10,13-14H2,(H,31,34)(H,32,33)/t19-/m1/s1
InChIKeyDVMBOXLPRVXDNY-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-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid (CID 162652581) is 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid is O=C(O)Cc1cc(F)ccc1NC(=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]-5-fluorophenyl]acetic acid?
The InChIKey is DVMBOXLPRVXDNY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23ClF2N2O4/c27-21-8-7-20(24(29)25(21)35-19-5-2-10-30-14-19)15-3-1-4-16(11-15)26(34)31-22-9-6-18(28)12-17(22)13-23(32)33/h1,3-4,6-9,11-12,19,30H,2,5,10,13-14H2,(H,31,34)(H,32,33)/t19-/m1/s1.
What are the key properties of 2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid?
2-[2-[[3-[4-chloro-2-fluoro-3-[(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-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 162652581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).