[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate

C26H21F7N2O5S — CID 87361726

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H21F7N2O5S/c1-14-11-18(24(25(28,29)30,26(31,32)33)40-41(3,38)39)12-15(2)21(14)35-23(37)17-5-4-6-20(13-17)34-22(36)16-7-9-19(27)10-8-16/h4-13H,1-3H3,(H,34,36)(H,35,37)
InChIKeyLRODSBSNQLEJOL-UHFFFAOYSA-N
MW606.52 g/mol
LogP6.24
Rot. Bonds7

About [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate

[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate (PubChem CID 87361726) has the molecular formula C26H21F7N2O5S and a molecular weight of 606.52 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
PubChem CID87361726
Molecular FormulaC26H21F7N2O5S
Molecular Weight606.52 g/mol
Exact Mass606.11
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H21F7N2O5S/c1-14-11-18(24(25(28,29)30,26(31,32)33)40-41(3,38)39)12-15(2)21(14)35-23(37)17-5-4-6-20(13-17)34-22(36)16-7-9-19(27)10-8-16/h4-13H,1-3H3,(H,34,36)(H,35,37)
InChIKeyLRODSBSNQLEJOL-UHFFFAOYSA-N
XLogP6.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
CID 87361800
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656563
[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate
CID 87295034
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide
CID 59497816
3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
CID 68711475
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]phenyl]propanoic acid
CID 87301094
N-[3-[[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 59202070
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate (CID 87361726) is [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate is Cc1cc(C(OS(C)(=O)=O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate?
The InChIKey is LRODSBSNQLEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N2O5S/c1-14-11-18(24(25(28,29)30,26(31,32)33)40-41(3,38)39)12-15(2)21(14)35-23(37)17-5-4-6-20(13-17)34-22(36)16-7-9-19(27)10-8-16/h4-13H,1-3H3,(H,34,36)(H,35,37).
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate?
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate has a molecular weight of 606.52 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate is sourced from PubChem (CID 87361726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).