2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate

C22H23F3N2O3S — CID 171982766

IUPAC2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCCC(COC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CSC1c1ccc(C)cc1
InChIInChI=1S/C22H23F3N2O3S/c1-3-18(27-19(28)13-31-20(27)15-9-7-14(2)8-10-15)12-30-21(29)26-17-6-4-5-16(11-17)22(23,24)25/h4-11,18,20H,3,12-13H2,1-2H3,(H,26,29)
InChIKeyQVIHISMRAQZABE-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.62
Rot. Bonds6

About 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate

2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 171982766) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID171982766
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCCC(COC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CSC1c1ccc(C)cc1
InChIInChI=1S/C22H23F3N2O3S/c1-3-18(27-19(28)13-31-20(27)15-9-7-14(2)8-10-15)12-30-21(29)26-17-6-4-5-16(11-17)22(23,24)25/h4-11,18,20H,3,12-13H2,1-2H3,(H,26,29)
InChIKeyQVIHISMRAQZABE-UHFFFAOYSA-N
XLogP5.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 3102882
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid
CID 42795735
N-[3-[(2R)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 93124944
(2S)-2-(2,4-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1025746
N-(2-methoxyethyl)-2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanamide
CID 42814953
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(2R)-2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7328540
N-[3-[(2R)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 93127563
2-[(Z)-(4-methylphenyl)methylideneamino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7705192

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 171982766) is 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate is CCC(COC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CSC1c1ccc(C)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is QVIHISMRAQZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-3-18(27-19(28)13-31-20(27)15-9-7-14(2)8-10-15)12-30-21(29)26-17-6-4-5-16(11-17)22(23,24)25/h4-11,18,20H,3,12-13H2,1-2H3,(H,26,29).
What are the key properties of 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 452.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 171982766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).