2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

C25H23F6N3O5S — CID 46701538

IUPAC2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOC(c1ccc(Cn2cc(COC(=O)c3ccc(SC(C)(C)C(=O)O)cc3)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H23F6N3O5S/c1-22(2,21(36)37)40-19-10-6-16(7-11-19)20(35)39-14-18-13-34(33-32-18)12-15-4-8-17(9-5-15)23(38-3,24(26,27)28)25(29,30)31/h4-11,13H,12,14H2,1-3H3,(H,36,37)
InChIKeyJTACKOKVCYDNLD-UHFFFAOYSA-N
MW591.53 g/mol
LogP5.61
Rot. Bonds10

About 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 46701538) has the molecular formula C25H23F6N3O5S and a molecular weight of 591.53 g/mol. Its IUPAC name is 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID46701538
Molecular FormulaC25H23F6N3O5S
Molecular Weight591.53 g/mol
Exact Mass591.13
IUPAC Name2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOC(c1ccc(Cn2cc(COC(=O)c3ccc(SC(C)(C)C(=O)O)cc3)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H23F6N3O5S/c1-22(2,21(36)37)40-19-10-6-16(7-11-19)20(35)39-14-18-13-34(33-32-18)12-15-4-8-17(9-5-15)23(38-3,24(26,27)28)25(29,30)31/h4-11,13H,12,14H2,1-3H3,(H,36,37)
InChIKeyJTACKOKVCYDNLD-UHFFFAOYSA-N
XLogP5.61
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid
CID 67549081
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate
CID 67548225
1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole
CID 90750527
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451
[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
CID 67547108
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
CID 155532388
2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid
CID 46701798
2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
CID 46701405
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
CID 90047737
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 46701538) is 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is COC(c1ccc(Cn2cc(COC(=O)c3ccc(SC(C)(C)C(=O)O)cc3)nn2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JTACKOKVCYDNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O5S/c1-22(2,21(36)37)40-19-10-6-16(7-11-19)20(35)39-14-18-13-34(33-32-18)12-15-4-8-17(9-5-15)23(38-3,24(26,27)28)25(29,30)31/h4-11,13H,12,14H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 591.53 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 46701538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).