tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C19H23F3N2O2S — CID 67145345

IUPACtert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(CC(c1ccc(C(F)(F)F)cc1)c1nccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23F3N2O2S/c1-12(24-17(25)26-18(2,3)4)11-15(16-23-9-10-27-16)13-5-7-14(8-6-13)19(20,21)22/h5-10,12,15H,11H2,1-4H3,(H,24,25)
InChIKeyVZEKRWXXDOGLRS-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 67145345) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
PubChem CID67145345
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Nametert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(CC(c1ccc(C(F)(F)F)cc1)c1nccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23F3N2O2S/c1-12(24-17(25)26-18(2,3)4)11-15(16-23-9-10-27-16)13-5-7-14(8-6-13)19(20,21)22/h5-10,12,15H,11H2,1-4H3,(H,24,25)
InChIKeyVZEKRWXXDOGLRS-UHFFFAOYSA-N
XLogP5.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[(1S,2R)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 22843594
tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 58488207
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl N-[2-[1-(1,3-thiazol-2-yl)ethylamino]propyl]carbamate
CID 103390074
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 14523258
tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 71164782
tert-butyl N-[3-hydroxy-3-(1,3-thiazol-2-yl)propyl]carbamate
CID 70144327
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 11796101

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 67145345) is tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is CC(CC(c1ccc(C(F)(F)F)cc1)c1nccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The InChIKey is VZEKRWXXDOGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c1-12(24-17(25)26-18(2,3)4)11-15(16-23-9-10-27-16)13-5-7-14(8-6-13)19(20,21)22/h5-10,12,15H,11H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 400.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 67145345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).