3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid

C32H26F5N3O4S — CID 167505624

IUPAC3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5C(F)(F)F)ccc4F)[nH]3)CCS(=O)CC2)c1
InChIInChI=1S/C32H26F5N3O4S/c33-23-6-5-20(44-29-24(34)16-25-21(8-11-38-25)28(29)32(35,36)37)15-22(23)30-39-17-26(40-30)31(9-12-45(43)13-10-31)19-3-1-2-18(14-19)4-7-27(41)42/h1-3,5-6,8,11,14-17,38H,4,7,9-10,12-13H2,(H,39,40)(H,41,42)
InChIKeyCKUDAVGIXADUQO-UHFFFAOYSA-N
MW643.63 g/mol
LogP7.49
Rot. Bonds8

About 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid

3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid (PubChem CID 167505624) has the molecular formula C32H26F5N3O4S and a molecular weight of 643.63 g/mol. Its IUPAC name is 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid
PubChem CID167505624
Molecular FormulaC32H26F5N3O4S
Molecular Weight643.63 g/mol
Exact Mass643.16
IUPAC Name3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5C(F)(F)F)ccc4F)[nH]3)CCS(=O)CC2)c1
InChIInChI=1S/C32H26F5N3O4S/c33-23-6-5-20(44-29-24(34)16-25-21(8-11-38-25)28(29)32(35,36)37)15-22(23)30-39-17-26(40-30)31(9-12-45(43)13-10-31)19-3-1-2-18(14-19)4-7-27(41)42/h1-3,5-6,8,11,14-17,38H,4,7,9-10,12-13H2,(H,39,40)(H,41,42)
InChIKeyCKUDAVGIXADUQO-UHFFFAOYSA-N
XLogP7.49
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid (CID 167505624) is 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid is O=C(O)CCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5C(F)(F)F)ccc4F)[nH]3)CCS(=O)CC2)c1.
What is the InChIKey of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?
The InChIKey is CKUDAVGIXADUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N3O4S/c33-23-6-5-20(44-29-24(34)16-25-21(8-11-38-25)28(29)32(35,36)37)15-22(23)30-39-17-26(40-30)31(9-12-45(43)13-10-31)19-3-1-2-18(14-19)4-7-27(41)42/h1-3,5-6,8,11,14-17,38H,4,7,9-10,12-13H2,(H,39,40)(H,41,42).
What are the key properties of 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid?
3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid has a molecular weight of 643.63 g/mol, XLogP of 7.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[2-fluoro-5-[[6-fluoro-4-(trifluoromethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-1-oxothian-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 167505624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).