N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide

C22H20ClF4N3O3S2 — CID 121364821

IUPACN-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide
SMILESCC(C(=O)NCc1sc(C(F)(F)F)nc1-c1cccc(Cl)c1)c1cnc(CCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H20ClF4N3O3S2/c1-12(14-9-16(24)17(28-10-14)6-7-35(2,32)33)20(31)29-11-18-19(13-4-3-5-15(23)8-13)30-21(34-18)22(25,26)27/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,29,31)
InChIKeySUIXWLXUJTWJFM-UHFFFAOYSA-N
MW550.00 g/mol
LogP5.02
Rot. Bonds8

About N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide

N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide (PubChem CID 121364821) has the molecular formula C22H20ClF4N3O3S2 and a molecular weight of 550.00 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide
PubChem CID121364821
Molecular FormulaC22H20ClF4N3O3S2
Molecular Weight550.00 g/mol
Exact Mass549.06
IUPAC NameN-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide
SMILESCC(C(=O)NCc1sc(C(F)(F)F)nc1-c1cccc(Cl)c1)c1cnc(CCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H20ClF4N3O3S2/c1-12(14-9-16(24)17(28-10-14)6-7-35(2,32)33)20(31)29-11-18-19(13-4-3-5-15(23)8-13)30-21(34-18)22(25,26)27/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,29,31)
InChIKeySUIXWLXUJTWJFM-UHFFFAOYSA-N
XLogP5.02
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide (CID 121364821) is N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide is CC(C(=O)NCc1sc(C(F)(F)F)nc1-c1cccc(Cl)c1)c1cnc(CCS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide?
The InChIKey is SUIXWLXUJTWJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O3S2/c1-12(14-9-16(24)17(28-10-14)6-7-35(2,32)33)20(31)29-11-18-19(13-4-3-5-15(23)8-13)30-21(34-18)22(25,26)27/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,29,31).
What are the key properties of N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide?
N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide has a molecular weight of 550.00 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 121364821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).