N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide

C27H22F3N3O3S — CID 24760017

IUPACN-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1
InChIInChI=1S/C27H22F3N3O3S/c1-3-26(34)33-37(35,36)22-7-4-6-19(15-22)23-8-5-9-24(32-23)25-16-20(14-17(2)31-25)18-10-12-21(13-11-18)27(28,29)30/h4-16H,3H2,1-2H3,(H,33,34)
InChIKeyOCTDFPIPOMIKKG-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.02
Rot. Bonds6

About N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide

N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide (PubChem CID 24760017) has the molecular formula C27H22F3N3O3S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide
PubChem CID24760017
Molecular FormulaC27H22F3N3O3S
Molecular Weight525.55 g/mol
Exact Mass525.13
IUPAC NameN-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1
InChIInChI=1S/C27H22F3N3O3S/c1-3-26(34)33-37(35,36)22-7-4-6-19(15-22)23-8-5-9-24(32-23)25-16-20(14-17(2)31-25)18-10-12-21(13-11-18)27(28,29)30/h4-16H,3H2,1-2H3,(H,33,34)
InChIKeyOCTDFPIPOMIKKG-UHFFFAOYSA-N
XLogP6.02
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide (CID 24760017) is N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1.
What is the InChIKey of N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The InChIKey is OCTDFPIPOMIKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3S/c1-3-26(34)33-37(35,36)22-7-4-6-19(15-22)23-8-5-9-24(32-23)25-16-20(14-17(2)31-25)18-10-12-21(13-11-18)27(28,29)30/h4-16H,3H2,1-2H3,(H,33,34).
What are the key properties of N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide?
N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide has a molecular weight of 525.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 24760017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).