bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide

C27H33F6N5O7S — CID 171927276

IUPACbis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1c(C)nn(C)c1C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O3S.2C2HF3O2/c1-16(29)11-7-5-10-14-20(23-24-15-21(25-23)19-12-8-6-9-13-19)27-32(30,31)22-17(2)26-28(4)18(22)3;2*3-2(4,5)1(6)7/h6,8-9,12-13,15,20,27H,5,7,10-11,14H2,1-4H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1
InChIKeyFFLLMGHMWSYTEF-FJSYBICCSA-N
MW685.64 g/mol
LogP5.25
Rot. Bonds11

About bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide

bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide (PubChem CID 171927276) has the molecular formula C27H33F6N5O7S and a molecular weight of 685.64 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide
PubChem CID171927276
Molecular FormulaC27H33F6N5O7S
Molecular Weight685.64 g/mol
Exact Mass685.20
IUPAC Namebis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1c(C)nn(C)c1C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O3S.2C2HF3O2/c1-16(29)11-7-5-10-14-20(23-24-15-21(25-23)19-12-8-6-9-13-19)27-32(30,31)22-17(2)26-28(4)18(22)3;2*3-2(4,5)1(6)7/h6,8-9,12-13,15,20,27H,5,7,10-11,14H2,1-4H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1
InChIKeyFFLLMGHMWSYTEF-FJSYBICCSA-N
XLogP5.25
TPSA184.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.64
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide (CID 171927276) is bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1c(C)nn(C)c1C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide?
The InChIKey is FFLLMGHMWSYTEF-FJSYBICCSA-N. The full InChI is InChI=1S/C23H31N5O3S.2C2HF3O2/c1-16(29)11-7-5-10-14-20(23-24-15-21(25-23)19-12-8-6-9-13-19)27-32(30,31)22-17(2)26-28(4)18(22)3;2*3-2(4,5)1(6)7/h6,8-9,12-13,15,20,27H,5,7,10-11,14H2,1-4H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1.
What are the key properties of bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide?
bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide has a molecular weight of 685.64 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 171927276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).