3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide

C26H23F3N4O3S — CID 164878206

IUPAC3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
SMILESN#Cc1cc(C(F)(F)F)cnc1NC1CCC(S(=O)(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIInChI=1S/C26H23F3N4O3S/c27-26(28,29)20-13-19(14-30)25(32-15-20)33-21-6-10-23(11-7-21)37(35,36)22-8-4-16(5-9-22)17-2-1-3-18(12-17)24(31)34/h1-5,8-9,12-13,15,21,23H,6-7,10-11H2,(H2,31,34)(H,32,33)
InChIKeySAVQOTLFMZCSCM-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.93
Rot. Bonds6

About 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide

3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide (PubChem CID 164878206) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
PubChem CID164878206
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Name3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
SMILESN#Cc1cc(C(F)(F)F)cnc1NC1CCC(S(=O)(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIInChI=1S/C26H23F3N4O3S/c27-26(28,29)20-13-19(14-30)25(32-15-20)33-21-6-10-23(11-7-21)37(35,36)22-8-4-16(5-9-22)17-2-1-3-18(12-17)24(31)34/h1-5,8-9,12-13,15,21,23H,6-7,10-11H2,(H2,31,34)(H,32,33)
InChIKeySAVQOTLFMZCSCM-UHFFFAOYSA-N
XLogP4.93
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide?
The IUPAC name of 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide (CID 164878206) is 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide.
What is the SMILES notation for 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide?
The canonical SMILES for 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide is N#Cc1cc(C(F)(F)F)cnc1NC1CCC(S(=O)(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide?
The InChIKey is SAVQOTLFMZCSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c27-26(28,29)20-13-19(14-30)25(32-15-20)33-21-6-10-23(11-7-21)37(35,36)22-8-4-16(5-9-22)17-2-1-3-18(12-17)24(31)34/h1-5,8-9,12-13,15,21,23H,6-7,10-11H2,(H2,31,34)(H,32,33).
What are the key properties of 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide?
3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide has a molecular weight of 528.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide is sourced from PubChem (CID 164878206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).