2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

C52H42F6N4O6S2 — CID 87958870

IUPAC2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCC(C)(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.O=C(O)Cn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3-c3ccccc3)ccc21
InChIInChI=1S/C27H19F3N2O3S.C25H23F3N2O3S/c28-27(29,30)20-8-6-18(7-9-20)26-31-25(17-4-2-1-3-5-17)23(36-26)16-35-21-10-11-22-19(14-21)12-13-32(22)15-24(33)34;1-24(2,3)22-20(34-23(29-22)15-4-6-17(7-5-15)25(26,27)28)14-33-18-8-9-19-16(12-18)10-11-30(19)13-21(31)32/h1-14H,15-16H2,(H,33,34);4-12H,13-14H2,1-3H3,(H,31,32)
InChIKeyQAKAOMDAWBYRAZ-UHFFFAOYSA-N
MW997.05 g/mol
LogP13.86
Rot. Bonds13

About 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 87958870) has the molecular formula C52H42F6N4O6S2 and a molecular weight of 997.05 g/mol. Its IUPAC name is 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID87958870
Molecular FormulaC52H42F6N4O6S2
Molecular Weight997.05 g/mol
Exact Mass996.24
IUPAC Name2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCC(C)(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.O=C(O)Cn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3-c3ccccc3)ccc21
InChIInChI=1S/C27H19F3N2O3S.C25H23F3N2O3S/c28-27(29,30)20-8-6-18(7-9-20)26-31-25(17-4-2-1-3-5-17)23(36-26)16-35-21-10-11-22-19(14-21)12-13-32(22)15-24(33)34;1-24(2,3)22-20(34-23(29-22)15-4-6-17(7-5-15)25(26,27)28)14-33-18-8-9-19-16(12-18)10-11-30(19)13-21(31)32/h1-14H,15-16H2,(H,33,34);4-12H,13-14H2,1-3H3,(H,31,32)
InChIKeyQAKAOMDAWBYRAZ-UHFFFAOYSA-N
XLogP13.86
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.05
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 87958870) is 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is CC(C)(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.O=C(O)Cn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3-c3ccccc3)ccc21.
What is the InChIKey of 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is QAKAOMDAWBYRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O3S.C25H23F3N2O3S/c28-27(29,30)20-8-6-18(7-9-20)26-31-25(17-4-2-1-3-5-17)23(36-26)16-35-21-10-11-22-19(14-21)12-13-32(22)15-24(33)34;1-24(2,3)22-20(34-23(29-22)15-4-6-17(7-5-15)25(26,27)28)14-33-18-8-9-19-16(12-18)10-11-30(19)13-21(31)32/h1-14H,15-16H2,(H,33,34);4-12H,13-14H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 997.05 g/mol, XLogP of 13.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 87958870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).