N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide

C20H16F7N3O4S2 — CID 20781271

IUPACN-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1ccc(F)c(C2(S(=O)(=O)c3ccc(C(F)(F)F)nc3)CCC(NS(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H16F7N3O4S2/c21-16-3-1-12(10-28)9-15(16)18(7-5-13(6-8-18)30-36(33,34)20(25,26)27)35(31,32)14-2-4-17(29-11-14)19(22,23)24/h1-4,9,11,13,30H,5-8H2
InChIKeyHYIMJVBIEXDEIG-UHFFFAOYSA-N
MW559.49 g/mol
LogP4.16
Rot. Bonds5

About N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20781271) has the molecular formula C20H16F7N3O4S2 and a molecular weight of 559.49 g/mol. Its IUPAC name is N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20781271
Molecular FormulaC20H16F7N3O4S2
Molecular Weight559.49 g/mol
Exact Mass559.05
IUPAC NameN-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1ccc(F)c(C2(S(=O)(=O)c3ccc(C(F)(F)F)nc3)CCC(NS(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H16F7N3O4S2/c21-16-3-1-12(10-28)9-15(16)18(7-5-13(6-8-18)30-36(33,34)20(25,26)27)35(31,32)14-2-4-17(29-11-14)19(22,23)24/h1-4,9,11,13,30H,5-8H2
InChIKeyHYIMJVBIEXDEIG-UHFFFAOYSA-N
XLogP4.16
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide (CID 20781271) is N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide is N#Cc1ccc(F)c(C2(S(=O)(=O)c3ccc(C(F)(F)F)nc3)CCC(NS(=O)(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HYIMJVBIEXDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O4S2/c21-16-3-1-12(10-28)9-15(16)18(7-5-13(6-8-18)30-36(33,34)20(25,26)27)35(31,32)14-2-4-17(29-11-14)19(22,23)24/h1-4,9,11,13,30H,5-8H2.
What are the key properties of N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 559.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20781271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).