2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate

C21H24BrF3N2O3S — CID 69024671

IUPAC2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCc1sc(C(=O)N[C@@H](CNC(=O)OCC(C)C)Cc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C21H24BrF3N2O3S/c1-12(2)11-30-20(29)26-10-15(27-19(28)18-9-17(22)13(3)31-18)8-14-6-4-5-7-16(14)21(23,24)25/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,26,29)(H,27,28)/t15-/m1/s1
InChIKeyMIZNQRWGGLFBLS-OAHLLOKOSA-N
MW521.40 g/mol
LogP5.56
Rot. Bonds8

About 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate

2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 69024671) has the molecular formula C21H24BrF3N2O3S and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID69024671
Molecular FormulaC21H24BrF3N2O3S
Molecular Weight521.40 g/mol
Exact Mass520.06
IUPAC Name2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCc1sc(C(=O)N[C@@H](CNC(=O)OCC(C)C)Cc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C21H24BrF3N2O3S/c1-12(2)11-30-20(29)26-10-15(27-19(28)18-9-17(22)13(3)31-18)8-14-6-4-5-7-16(14)21(23,24)25/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,26,29)(H,27,28)/t15-/m1/s1
InChIKeyMIZNQRWGGLFBLS-OAHLLOKOSA-N
XLogP5.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]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
4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide
CID 143734315
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 74382161
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 24993753
5-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 120552775
tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate
CID 58201434
4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide
CID 143734349
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 24994072
4,5-dibromo-N-[1-(2-methylphenyl)propan-2-yl]thiophene-2-carboxamide
CID 80536486
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
CID 74381648
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
CID 24996913
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 76576476

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (CID 69024671) is 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is Cc1sc(C(=O)N[C@@H](CNC(=O)OCC(C)C)Cc2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is MIZNQRWGGLFBLS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24BrF3N2O3S/c1-12(2)11-30-20(29)26-10-15(27-19(28)18-9-17(22)13(3)31-18)8-14-6-4-5-7-16(14)21(23,24)25/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,26,29)(H,27,28)/t15-/m1/s1.
What are the key properties of 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 521.40 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 69024671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).