[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate

C20H19F4NO4S — CID 170761035

IUPAC[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F4NO4S/c21-15-8-11-18(29-30(27,28)20(22,23)24)17(12-15)19(26)25-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,25,26)
InChIKeyWFVDRPWXBYQOQK-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.35
Rot. Bonds5

About [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate

[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate (PubChem CID 170761035) has the molecular formula C20H19F4NO4S and a molecular weight of 445.43 g/mol. Its IUPAC name is [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate
PubChem CID170761035
Molecular FormulaC20H19F4NO4S
Molecular Weight445.43 g/mol
Exact Mass445.10
IUPAC Name[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F4NO4S/c21-15-8-11-18(29-30(27,28)20(22,23)24)17(12-15)19(26)25-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,25,26)
InChIKeyWFVDRPWXBYQOQK-UHFFFAOYSA-N
XLogP5.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexylphenyl)benzamide
CID 10333838
2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid
CID 147616775
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
N-(4-acetamidophenyl)-5-fluoro-2-methoxybenzamide
CID 31063829
N-(4-cyclohexylphenyl)-1H-pyrazole-4-carboxamide
CID 110466735
phenyl N-(4-cyclohexylphenyl)carbamate
CID 176960399
N-[4-(cyclopentylsulfamoyl)phenyl]-5-fluoro-2-methylbenzamide
CID 119045157
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
N-(4-cyclopentylphenyl)-2-[(1-methyl-2,3-dihydrotetrazol-5-yl)sulfanyl]-5-(trifluoromethylsulfonyl)benzamide
CID 170761741
2,4-difluoro-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
CID 59103243
(4-cyclopentylphenyl)urea
CID 130193151
N-(4-cyclohexylphenyl)-6-methoxy-2-methyl-3-phenylbenzamide
CID 141361960

Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate (CID 170761035) is [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate is O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is WFVDRPWXBYQOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4S/c21-15-8-11-18(29-30(27,28)20(22,23)24)17(12-15)19(26)25-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,25,26).
What are the key properties of [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate?
[2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 445.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyclohexylphenyl)carbamoyl]-4-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 170761035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).