2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide

C21H21F3N2O2S — CID 93126889

IUPAC2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N2O2S/c1-20(2,3)19(28)25-15-8-4-13(5-9-15)18-26(17(27)12-29-18)16-10-6-14(7-11-16)21(22,23)24/h4-11,18H,12H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeySTVHELYKFHKHPN-GOSISDBHSA-N
MW422.47 g/mol
LogP5.47
Rot. Bonds3

About 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide

2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide (PubChem CID 93126889) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide
PubChem CID93126889
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N2O2S/c1-20(2,3)19(28)25-15-8-4-13(5-9-15)18-26(17(27)12-29-18)16-10-6-14(7-11-16)21(22,23)24/h4-11,18H,12H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeySTVHELYKFHKHPN-GOSISDBHSA-N
XLogP5.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide (CID 93126889) is 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide?
The InChIKey is STVHELYKFHKHPN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-20(2,3)19(28)25-15-8-4-13(5-9-15)18-26(17(27)12-29-18)16-10-6-14(7-11-16)21(22,23)24/h4-11,18H,12H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide?
2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide has a molecular weight of 422.47 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]propanamide is sourced from PubChem (CID 93126889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).