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

C26H22ClF3N2O4 — CID 154585554

IUPAC2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1F
InChIInChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1
InChIKeyMOOARNYDOKGVQG-MRXNPFEDSA-N
MW518.92 g/mol
LogP5.43
Rot. Bonds7

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

2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid (PubChem CID 154585554) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid
PubChem CID154585554
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1F
InChIInChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1
InChIKeyMOOARNYDOKGVQG-MRXNPFEDSA-N
XLogP5.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.43
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]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid (CID 154585554) is 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid is O=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1F.
What is the InChIKey of 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid?
The InChIKey is MOOARNYDOKGVQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1.
What are the key properties of 2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid?
2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid has a molecular weight of 518.92 g/mol, XLogP of 5.43, 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]-2-fluorobenzoyl]amino]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 154585554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).