5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid

C32H29F3N2O3S — CID 11180711

IUPAC5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid
SMILESO=C(O)CCCCn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21
InChIInChI=1S/C32H29F3N2O3S/c33-32(34,35)25-12-10-23(11-13-25)31-36-27(15-9-22-6-2-1-3-7-22)29(41-31)21-40-26-14-16-28-24(20-26)17-19-37(28)18-5-4-8-30(38)39/h1-3,6-7,10-14,16-17,19-20H,4-5,8-9,15,18,21H2,(H,38,39)
InChIKeyUBLWMEUKASUCBB-UHFFFAOYSA-N
MW578.66 g/mol
LogP8.40
Rot. Bonds12

About 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid

5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid (PubChem CID 11180711) has the molecular formula C32H29F3N2O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid
PubChem CID11180711
Molecular FormulaC32H29F3N2O3S
Molecular Weight578.66 g/mol
Exact Mass578.19
IUPAC Name5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid
SMILESO=C(O)CCCCn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21
InChIInChI=1S/C32H29F3N2O3S/c33-32(34,35)25-12-10-23(11-13-25)31-36-27(15-9-22-6-2-1-3-7-22)29(41-31)21-40-26-14-16-28-24(20-26)17-19-37(28)18-5-4-8-30(38)39/h1-3,6-7,10-14,16-17,19-20H,4-5,8-9,15,18,21H2,(H,38,39)
InChIKeyUBLWMEUKASUCBB-UHFFFAOYSA-N
XLogP8.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid (CID 11180711) is 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid is O=C(O)CCCCn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21.
What is the InChIKey of 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid?
The InChIKey is UBLWMEUKASUCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O3S/c33-32(34,35)25-12-10-23(11-13-25)31-36-27(15-9-22-6-2-1-3-7-22)29(41-31)21-40-26-14-16-28-24(20-26)17-19-37(28)18-5-4-8-30(38)39/h1-3,6-7,10-14,16-17,19-20H,4-5,8-9,15,18,21H2,(H,38,39).
What are the key properties of 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid?
5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid has a molecular weight of 578.66 g/mol, XLogP of 8.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]pentanoic acid is sourced from PubChem (CID 11180711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).