N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C22H18ClF3N2O3S — CID 71285807

IUPACN-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C22H18ClF3N2O3S/c1-2-32(30,31)16-8-5-14(6-9-16)12-20(29)28-15-7-10-17(19(23)13-15)21-18(22(24,25)26)4-3-11-27-21/h3-11,13H,2,12H2,1H3,(H,28,29)
InChIKeyDCVRNUMZJBWODS-UHFFFAOYSA-N
MW482.91 g/mol
LogP5.40
Rot. Bonds6

About N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71285807) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71285807
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C22H18ClF3N2O3S/c1-2-32(30,31)16-8-5-14(6-9-16)12-20(29)28-15-7-10-17(19(23)13-15)21-18(22(24,25)26)4-3-11-27-21/h3-11,13H,2,12H2,1H3,(H,28,29)
InChIKeyDCVRNUMZJBWODS-UHFFFAOYSA-N
XLogP5.40
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71285807) is N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is DCVRNUMZJBWODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-2-32(30,31)16-8-5-14(6-9-16)12-20(29)28-15-7-10-17(19(23)13-15)21-18(22(24,25)26)4-3-11-27-21/h3-11,13H,2,12H2,1H3,(H,28,29).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 482.91 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71285807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).