methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate

C28H25F4N5O5S — CID 171759478

IUPACmethyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@H](O)COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)n1
InChIInChI=1S/C28H25F4N5O5S/c1-41-24(39)21-10-43-23(34-21)22(38)9-42-18-5-2-16(3-6-18)25-11-26(12-25,13-25)28(31,32)27(40,14-37-15-33-35-36-37)19-7-4-17(29)8-20(19)30/h2-8,10,15,22,38,40H,9,11-14H2,1H3/t22-,25?,26?,27-/m1/s1
InChIKeyCAAMEYVABLTRCW-LPDNJITPSA-N
MW619.60 g/mol
LogP3.95
Rot. Bonds11

About methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate (PubChem CID 171759478) has the molecular formula C28H25F4N5O5S and a molecular weight of 619.60 g/mol. Its IUPAC name is methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
PubChem CID171759478
Molecular FormulaC28H25F4N5O5S
Molecular Weight619.60 g/mol
Exact Mass619.15
IUPAC Namemethyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@H](O)COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)n1
InChIInChI=1S/C28H25F4N5O5S/c1-41-24(39)21-10-43-23(34-21)22(38)9-42-18-5-2-16(3-6-18)25-11-26(12-25,13-25)28(31,32)27(40,14-37-15-33-35-36-37)19-7-4-17(29)8-20(19)30/h2-8,10,15,22,38,40H,9,11-14H2,1H3/t22-,25?,26?,27-/m1/s1
InChIKeyCAAMEYVABLTRCW-LPDNJITPSA-N
XLogP3.95
TPSA132.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate (CID 171759478) is methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc([C@H](O)COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)n1.
What is the InChIKey of methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CAAMEYVABLTRCW-LPDNJITPSA-N. The full InChI is InChI=1S/C28H25F4N5O5S/c1-41-24(39)21-10-43-23(34-21)22(38)9-42-18-5-2-16(3-6-18)25-11-26(12-25,13-25)28(31,32)27(40,14-37-15-33-35-36-37)19-7-4-17(29)8-20(19)30/h2-8,10,15,22,38,40H,9,11-14H2,1H3/t22-,25?,26?,27-/m1/s1.
What are the key properties of methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 619.60 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2-[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171759478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).