tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate

C21H22BrClF3NO3S — CID 58201434

IUPACtert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](CC(=O)c1cc(Br)c(Cl)s1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22BrClF3NO3S/c1-20(2,3)30-19(29)27-11-12(9-16(28)17-10-15(22)18(23)31-17)8-13-6-4-5-7-14(13)21(24,25)26/h4-7,10,12H,8-9,11H2,1-3H3,(H,27,29)/t12-/m1/s1
InChIKeyYCKMAVMPRNIVHF-GFCCVEGCSA-N
MW540.83 g/mol
LogP7.14
Rot. Bonds7

About tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate

tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate (PubChem CID 58201434) has the molecular formula C21H22BrClF3NO3S and a molecular weight of 540.83 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate
PubChem CID58201434
Molecular FormulaC21H22BrClF3NO3S
Molecular Weight540.83 g/mol
Exact Mass539.01
IUPAC Nametert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](CC(=O)c1cc(Br)c(Cl)s1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22BrClF3NO3S/c1-20(2,3)30-19(29)27-11-12(9-16(28)17-10-15(22)18(23)31-17)8-13-6-4-5-7-14(13)21(24,25)26/h4-7,10,12H,8-9,11H2,1-3H3,(H,27,29)/t12-/m1/s1
InChIKeyYCKMAVMPRNIVHF-GFCCVEGCSA-N
XLogP7.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 59355025
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 69024671
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268
methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
CID 90402429
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate (CID 58201434) is tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](CC(=O)c1cc(Br)c(Cl)s1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate?
The InChIKey is YCKMAVMPRNIVHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22BrClF3NO3S/c1-20(2,3)30-19(29)27-11-12(9-16(28)17-10-15(22)18(23)31-17)8-13-6-4-5-7-14(13)21(24,25)26/h4-7,10,12H,8-9,11H2,1-3H3,(H,27,29)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate?
tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate has a molecular weight of 540.83 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate is sourced from PubChem (CID 58201434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).