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

C21H24BrF3N2O3S — CID 77487371

IUPACtert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCc1sc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C21H24BrF3N2O3S/c1-12-16(22)10-17(31-12)18(28)27-14(11-26-19(29)30-20(2,3)4)9-13-7-5-6-8-15(13)21(23,24)25/h5-8,10,14H,9,11H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyFEFXHZPQNLSLQH-UHFFFAOYSA-N
MW521.40 g/mol
LogP5.70
Rot. Bonds6

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

tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 77487371) has the molecular formula C21H24BrF3N2O3S and a molecular weight of 521.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID77487371
Molecular FormulaC21H24BrF3N2O3S
Molecular Weight521.40 g/mol
Exact Mass520.06
IUPAC Nametert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCc1sc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C21H24BrF3N2O3S/c1-12-16(22)10-17(31-12)18(28)27-14(11-26-19(29)30-20(2,3)4)9-13-7-5-6-8-15(13)21(23,24)25/h5-8,10,14H,9,11H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyFEFXHZPQNLSLQH-UHFFFAOYSA-N
XLogP5.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (CID 77487371) is tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is Cc1sc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is FEFXHZPQNLSLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N2O3S/c1-12-16(22)10-17(31-12)18(28)27-14(11-26-19(29)30-20(2,3)4)9-13-7-5-6-8-15(13)21(23,24)25/h5-8,10,14H,9,11H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[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 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 77487371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).