2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid

C31H36F3N3O5S2 — CID 21109278

IUPAC2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1OC(C)C(=O)O
InChIInChI=1S/C31H36F3N3O5S2/c1-19-16-23(10-11-25(19)41-20(2)28(38)39)43-18-26-24(17-36-12-14-37(15-13-36)29(40)42-30(3,4)5)35-27(44-26)21-6-8-22(9-7-21)31(32,33)34/h6-11,16,20H,12-15,17-18H2,1-5H3,(H,38,39)
InChIKeyNVFASKTVZNBFGL-UHFFFAOYSA-N
MW651.77 g/mol
LogP7.33
Rot. Bonds9

About 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid

2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 21109278) has the molecular formula C31H36F3N3O5S2 and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID21109278
Molecular FormulaC31H36F3N3O5S2
Molecular Weight651.77 g/mol
Exact Mass651.20
IUPAC Name2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1OC(C)C(=O)O
InChIInChI=1S/C31H36F3N3O5S2/c1-19-16-23(10-11-25(19)41-20(2)28(38)39)43-18-26-24(17-36-12-14-37(15-13-36)29(40)42-30(3,4)5)35-27(44-26)21-6-8-22(9-7-21)31(32,33)34/h6-11,16,20H,12-15,17-18H2,1-5H3,(H,38,39)
InChIKeyNVFASKTVZNBFGL-UHFFFAOYSA-N
XLogP7.33
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (CID 21109278) is 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is NVFASKTVZNBFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5S2/c1-19-16-23(10-11-25(19)41-20(2)28(38)39)43-18-26-24(17-36-12-14-37(15-13-36)29(40)42-30(3,4)5)35-27(44-26)21-6-8-22(9-7-21)31(32,33)34/h6-11,16,20H,12-15,17-18H2,1-5H3,(H,38,39).
What are the key properties of 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 651.77 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 21109278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).