bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate

C21H28F6N4O3 — CID 87869267

IUPACbis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate
SMILESCC(C)(C)[C@@H](Cn1ccc(C(F)(F)F)n1)OC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C
InChIInChI=1S/C21H28F6N4O3/c1-18(2,3)15(11-30-9-7-13(28-30)20(22,23)24)33-17(32)34-16(19(4,5)6)12-31-10-8-14(29-31)21(25,26)27/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1
InChIKeySSYVQQOBVOOPKR-HZPDHXFCSA-N
MW498.47 g/mol
LogP5.80
Rot. Bonds6

About bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate

bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate (PubChem CID 87869267) has the molecular formula C21H28F6N4O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate.

Molecular Properties

Compound Namebis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate
PubChem CID87869267
Molecular FormulaC21H28F6N4O3
Molecular Weight498.47 g/mol
Exact Mass498.21
IUPAC Namebis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate
SMILESCC(C)(C)[C@@H](Cn1ccc(C(F)(F)F)n1)OC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C
InChIInChI=1S/C21H28F6N4O3/c1-18(2,3)15(11-30-9-7-13(28-30)20(22,23)24)33-17(32)34-16(19(4,5)6)12-31-10-8-14(29-31)21(25,26)27/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1
InChIKeySSYVQQOBVOOPKR-HZPDHXFCSA-N
XLogP5.80
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate?
The IUPAC name of bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate (CID 87869267) is bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate.
What is the SMILES notation for bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate?
The canonical SMILES for bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate is CC(C)(C)[C@@H](Cn1ccc(C(F)(F)F)n1)OC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C.
What is the InChIKey of bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate?
The InChIKey is SSYVQQOBVOOPKR-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28F6N4O3/c1-18(2,3)15(11-30-9-7-13(28-30)20(22,23)24)33-17(32)34-16(19(4,5)6)12-31-10-8-14(29-31)21(25,26)27/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate?
bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate has a molecular weight of 498.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] carbonate is sourced from PubChem (CID 87869267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).