3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C27H30F6N4O5S2 — CID 121302237

IUPAC3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(F)c1C(F)F)C(F)(F)F
InChIInChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(20(28)19(16)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
InChIKeyBECOVIMMPUELIN-KRWDZBQOSA-N
MW668.68 g/mol
LogP6.94
Rot. Bonds12

About 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302237) has the molecular formula C27H30F6N4O5S2 and a molecular weight of 668.68 g/mol. Its IUPAC name is 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302237
Molecular FormulaC27H30F6N4O5S2
Molecular Weight668.68 g/mol
Exact Mass668.16
IUPAC Name3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(F)c1C(F)F)C(F)(F)F
InChIInChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(20(28)19(16)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
InChIKeyBECOVIMMPUELIN-KRWDZBQOSA-N
XLogP6.94
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302237) is 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(F)c1C(F)F)C(F)(F)F.
What is the InChIKey of 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is BECOVIMMPUELIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(20(28)19(16)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1.
What are the key properties of 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 668.68 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(cyclopentylmethyl)-5-[3-(difluoromethyl)-2-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).