N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide

C27H17F7N2O3S — CID 73353940

IUPACN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide
SMILESO=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H17F7N2O3S/c28-24-9-5-4-8-23(24)22-10-11-35-15-18(22)16-36(25(37)17-6-2-1-3-7-17)40(38,39)21-13-19(26(29,30)31)12-20(14-21)27(32,33)34/h1-15H,16H2
InChIKeyZQMSLMXMLJVCIM-UHFFFAOYSA-N
MW582.50 g/mol
LogP6.96
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide (PubChem CID 73353940) has the molecular formula C27H17F7N2O3S and a molecular weight of 582.50 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide
PubChem CID73353940
Molecular FormulaC27H17F7N2O3S
Molecular Weight582.50 g/mol
Exact Mass582.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide
SMILESO=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H17F7N2O3S/c28-24-9-5-4-8-23(24)22-10-11-35-15-18(22)16-36(25(37)17-6-2-1-3-7-17)40(38,39)21-13-19(26(29,30)31)12-20(14-21)27(32,33)34/h1-15H,16H2
InChIKeyZQMSLMXMLJVCIM-UHFFFAOYSA-N
XLogP6.96
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide (CID 73353940) is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide is O=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is ZQMSLMXMLJVCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F7N2O3S/c28-24-9-5-4-8-23(24)22-10-11-35-15-18(22)16-36(25(37)17-6-2-1-3-7-17)40(38,39)21-13-19(26(29,30)31)12-20(14-21)27(32,33)34/h1-15H,16H2.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide?
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 582.50 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 73353940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).