2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C30H29F3N2O5S — CID 58955958

IUPAC2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C30H29F3N2O5S/c1-18(2)35(4)22-9-5-20(6-10-22)28-29(21-7-11-23(12-8-21)40-30(31,32)33)41-26(34-28)16-38-24-13-14-25(19(3)15-24)39-17-27(36)37/h5-15,18H,16-17H2,1-4H3,(H,36,37)
InChIKeyOYMZNPIYGLYQCW-UHFFFAOYSA-N
MW586.63 g/mol
LogP7.57
Rot. Bonds11

About 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 58955958) has the molecular formula C30H29F3N2O5S and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID58955958
Molecular FormulaC30H29F3N2O5S
Molecular Weight586.63 g/mol
Exact Mass586.17
IUPAC Name2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C30H29F3N2O5S/c1-18(2)35(4)22-9-5-20(6-10-22)28-29(21-7-11-23(12-8-21)40-30(31,32)33)41-26(34-28)16-38-24-13-14-25(19(3)15-24)39-17-27(36)37/h5-15,18H,16-17H2,1-4H3,(H,36,37)
InChIKeyOYMZNPIYGLYQCW-UHFFFAOYSA-N
XLogP7.57
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 58955958) is 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is OYMZNPIYGLYQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5S/c1-18(2)35(4)22-9-5-20(6-10-22)28-29(21-7-11-23(12-8-21)40-30(31,32)33)41-26(34-28)16-38-24-13-14-25(19(3)15-24)39-17-27(36)37/h5-15,18H,16-17H2,1-4H3,(H,36,37).
What are the key properties of 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 586.63 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 58955958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).