4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid

C28H25F3N2O6S — CID 71026794

IUPAC4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid
SMILESCC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)CCC(=O)O)s2)ccc1OC(F)(F)F
InChIInChI=1S/C28H25F3N2O6S/c1-27(15-34,13-17-14-32-20-5-3-2-4-18(17)20)33-26(38)19-12-16(6-8-22(19)39-28(29,30)31)23-9-10-24(40-23)21(35)7-11-25(36)37/h2-6,8-10,12,14,32,34H,7,11,13,15H2,1H3,(H,33,38)(H,36,37)
InChIKeyCPPWHIPGOSGGCU-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.57
Rot. Bonds11

About 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid (PubChem CID 71026794) has the molecular formula C28H25F3N2O6S and a molecular weight of 574.58 g/mol. Its IUPAC name is 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid
PubChem CID71026794
Molecular FormulaC28H25F3N2O6S
Molecular Weight574.58 g/mol
Exact Mass574.14
IUPAC Name4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid
SMILESCC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)CCC(=O)O)s2)ccc1OC(F)(F)F
InChIInChI=1S/C28H25F3N2O6S/c1-27(15-34,13-17-14-32-20-5-3-2-4-18(17)20)33-26(38)19-12-16(6-8-22(19)39-28(29,30)31)23-9-10-24(40-23)21(35)7-11-25(36)37/h2-6,8-10,12,14,32,34H,7,11,13,15H2,1H3,(H,33,38)(H,36,37)
InChIKeyCPPWHIPGOSGGCU-UHFFFAOYSA-N
XLogP5.57
TPSA128.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid (CID 71026794) is 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid is CC(CO)(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)CCC(=O)O)s2)ccc1OC(F)(F)F.
What is the InChIKey of 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is CPPWHIPGOSGGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c1-27(15-34,13-17-14-32-20-5-3-2-4-18(17)20)33-26(38)19-12-16(6-8-22(19)39-28(29,30)31)23-9-10-24(40-23)21(35)7-11-25(36)37/h2-6,8-10,12,14,32,34H,7,11,13,15H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 574.58 g/mol, XLogP of 5.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).