tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate

C20H22BrF3N2O3S — CID 91180054

IUPACtert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C20H22BrF3N2O3S/c1-19(2,3)29-18(28)25-10-14(26-17(27)16-9-13(21)11-30-16)8-12-6-4-5-7-15(12)20(22,23)24/h4-7,9,11,14H,8,10H2,1-3H3,(H,25,28)(H,26,27)/t14-/m0/s1
InChIKeyIHVGLERQAVQSIE-AWEZNQCLSA-N
MW507.37 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 91180054) has the molecular formula C20H22BrF3N2O3S and a molecular weight of 507.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID91180054
Molecular FormulaC20H22BrF3N2O3S
Molecular Weight507.37 g/mol
Exact Mass506.05
IUPAC Nametert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C20H22BrF3N2O3S/c1-19(2,3)29-18(28)25-10-14(26-17(27)16-9-13(21)11-30-16)8-12-6-4-5-7-15(12)20(22,23)24/h4-7,9,11,14H,8,10H2,1-3H3,(H,25,28)(H,26,27)/t14-/m0/s1
InChIKeyIHVGLERQAVQSIE-AWEZNQCLSA-N
XLogP5.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (CID 91180054) is tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)cs1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is IHVGLERQAVQSIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrF3N2O3S/c1-19(2,3)29-18(28)25-10-14(26-17(27)16-9-13(21)11-30-16)8-12-6-4-5-7-15(12)20(22,23)24/h4-7,9,11,14H,8,10H2,1-3H3,(H,25,28)(H,26,27)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 507.37 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 91180054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).