2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid

C24H23F3N2O4S — CID 18677949

IUPAC2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid
SMILESCc1cnc(C(=O)c2cccc(OC(CCN(C)CC(=O)O)c3cccc(C(F)(F)F)c3)c2)s1
InChIInChI=1S/C24H23F3N2O4S/c1-15-13-28-23(34-15)22(32)17-6-4-8-19(12-17)33-20(9-10-29(2)14-21(30)31)16-5-3-7-18(11-16)24(25,26)27/h3-8,11-13,20H,9-10,14H2,1-2H3,(H,30,31)
InChIKeySUVBOEBZTIJECT-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.23
Rot. Bonds10

About 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid

2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid (PubChem CID 18677949) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid
PubChem CID18677949
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC Name2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid
SMILESCc1cnc(C(=O)c2cccc(OC(CCN(C)CC(=O)O)c3cccc(C(F)(F)F)c3)c2)s1
InChIInChI=1S/C24H23F3N2O4S/c1-15-13-28-23(34-15)22(32)17-6-4-8-19(12-17)33-20(9-10-29(2)14-21(30)31)16-5-3-7-18(11-16)24(25,26)27/h3-8,11-13,20H,9-10,14H2,1-2H3,(H,30,31)
InChIKeySUVBOEBZTIJECT-UHFFFAOYSA-N
XLogP5.23
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid (CID 18677949) is 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid is Cc1cnc(C(=O)c2cccc(OC(CCN(C)CC(=O)O)c3cccc(C(F)(F)F)c3)c2)s1.
What is the InChIKey of 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
The InChIKey is SUVBOEBZTIJECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-15-13-28-23(34-15)22(32)17-6-4-8-19(12-17)33-20(9-10-29(2)14-21(30)31)16-5-3-7-18(11-16)24(25,26)27/h3-8,11-13,20H,9-10,14H2,1-2H3,(H,30,31).
What are the key properties of 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid?
2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid has a molecular weight of 492.52 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[3-(5-methyl-1,3-thiazole-2-carbonyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 18677949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).