5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C28H29F6N5O5S2 — CID 171928659

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N5O3S2.C2HF3O2/c1-17(35)9-5-3-8-12-19(25-30-16-20(31-25)18-10-6-4-7-11-18)33-39(36,37)24-14-13-22(38-24)21-15-23(26(27,28)29)32-34(21)2;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,19,33H,3,5,8-9,12H2,1-2H3,(H,30,31);(H,6,7)/t19-;/m0./s1
InChIKeyCWZNRMJTUKSTTG-FYZYNONXSA-N
MW693.69 g/mol
LogP6.75
Rot. Bonds12

About 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171928659) has the molecular formula C28H29F6N5O5S2 and a molecular weight of 693.69 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171928659
Molecular FormulaC28H29F6N5O5S2
Molecular Weight693.69 g/mol
Exact Mass693.15
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N5O3S2.C2HF3O2/c1-17(35)9-5-3-8-12-19(25-30-16-20(31-25)18-10-6-4-7-11-18)33-39(36,37)24-14-13-22(38-24)21-15-23(26(27,28)29)32-34(21)2;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,19,33H,3,5,8-9,12H2,1-2H3,(H,30,31);(H,6,7)/t19-;/m0./s1
InChIKeyCWZNRMJTUKSTTG-FYZYNONXSA-N
XLogP6.75
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.69
LogP ≤ 56.75
H-Bond Donors ≤ 53
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 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 171928659) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CWZNRMJTUKSTTG-FYZYNONXSA-N. The full InChI is InChI=1S/C26H28F3N5O3S2.C2HF3O2/c1-17(35)9-5-3-8-12-19(25-30-16-20(31-25)18-10-6-4-7-11-18)33-39(36,37)24-14-13-22(38-24)21-15-23(26(27,28)29)32-34(21)2;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,19,33H,3,5,8-9,12H2,1-2H3,(H,30,31);(H,6,7)/t19-;/m0./s1.
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 693.69 g/mol, XLogP of 6.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).