1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one

C23H19ClF3NO3S — CID 147728755

IUPAC1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C23H19ClF3NO3S/c24-22-10-6-19(23(25,26)27)13-18(22)15-32(30,31)21-8-4-16(5-9-21)12-20(29)7-3-17-2-1-11-28-14-17/h1-2,4-6,8-11,13-14H,3,7,12,15H2
InChIKeyGXZUENVHVJNJDK-UHFFFAOYSA-N
MW481.92 g/mol
LogP5.47
Rot. Bonds8

About 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 147728755) has the molecular formula C23H19ClF3NO3S and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID147728755
Molecular FormulaC23H19ClF3NO3S
Molecular Weight481.92 g/mol
Exact Mass481.07
IUPAC Name1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C23H19ClF3NO3S/c24-22-10-6-19(23(25,26)27)13-18(22)15-32(30,31)21-8-4-16(5-9-21)12-20(29)7-3-17-2-1-11-28-14-17/h1-2,4-6,8-11,13-14H,3,7,12,15H2
InChIKeyGXZUENVHVJNJDK-UHFFFAOYSA-N
XLogP5.47
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 158449479
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
N-[[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methyl]-2,5-bis(trifluoromethyl)benzamide
CID 148600799
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 158456391
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 161404684
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 147728755) is 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is GXZUENVHVJNJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3S/c24-22-10-6-19(23(25,26)27)13-18(22)15-32(30,31)21-8-4-16(5-9-21)12-20(29)7-3-17-2-1-11-28-14-17/h1-2,4-6,8-11,13-14H,3,7,12,15H2.
What are the key properties of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 481.92 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 147728755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).