2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C28H21F3N2O4S — CID 20602329

IUPAC2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(SCc3ccc(C(F)(F)F)cc3)cc2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C28H21F3N2O4S/c29-28(30,31)20-8-5-18(6-9-20)17-38-22-12-10-21(11-13-22)37-26-14-7-19(16-32-26)15-25(34)33-24-4-2-1-3-23(24)27(35)36/h1-14,16H,15,17H2,(H,33,34)(H,35,36)
InChIKeySPHSPXARJZCILR-UHFFFAOYSA-N
MW538.55 g/mol
LogP7.06
Rot. Bonds9

About 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602329) has the molecular formula C28H21F3N2O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602329
Molecular FormulaC28H21F3N2O4S
Molecular Weight538.55 g/mol
Exact Mass538.12
IUPAC Name2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(SCc3ccc(C(F)(F)F)cc3)cc2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C28H21F3N2O4S/c29-28(30,31)20-8-5-18(6-9-20)17-38-22-12-10-21(11-13-22)37-26-14-7-19(16-32-26)15-25(34)33-24-4-2-1-3-23(24)27(35)36/h1-14,16H,15,17H2,(H,33,34)(H,35,36)
InChIKeySPHSPXARJZCILR-UHFFFAOYSA-N
XLogP7.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602329) is 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(SCc3ccc(C(F)(F)F)cc3)cc2)nc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is SPHSPXARJZCILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4S/c29-28(30,31)20-8-5-18(6-9-20)17-38-22-12-10-21(11-13-22)37-26-14-7-19(16-32-26)15-25(34)33-24-4-2-1-3-23(24)27(35)36/h1-14,16H,15,17H2,(H,33,34)(H,35,36).
What are the key properties of 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 538.55 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).