[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid

C20H22BrF3N2O3S — CID 67066158

IUPAC[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C20H22BrF3N2O3S/c1-19(2,3)26(18(28)29)10-15(25-17(27)16-9-14(21)11-30-16)8-12-5-4-6-13(7-12)20(22,23)24/h4-7,9,11,15H,8,10H2,1-3H3,(H,25,27)(H,28,29)/t15-/m0/s1
InChIKeyYDLJWSCXWYEGAO-HNNXBMFYSA-N
MW507.37 g/mol
LogP5.65
Rot. Bonds6

About [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid

[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (PubChem CID 67066158) has the molecular formula C20H22BrF3N2O3S and a molecular weight of 507.37 g/mol. Its IUPAC name is [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
PubChem CID67066158
Molecular FormulaC20H22BrF3N2O3S
Molecular Weight507.37 g/mol
Exact Mass506.05
IUPAC Name[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C20H22BrF3N2O3S/c1-19(2,3)26(18(28)29)10-15(25-17(27)16-9-14(21)11-30-16)8-12-5-4-6-13(7-12)20(22,23)24/h4-7,9,11,15H,8,10H2,1-3H3,(H,25,27)(H,28,29)/t15-/m0/s1
InChIKeyYDLJWSCXWYEGAO-HNNXBMFYSA-N
XLogP5.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (CID 67066158) is [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)cs1)C(=O)O.
What is the InChIKey of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The InChIKey is YDLJWSCXWYEGAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O3S/c1-19(2,3)26(18(28)29)10-15(25-17(27)16-9-14(21)11-30-16)8-12-5-4-6-13(7-12)20(22,23)24/h4-7,9,11,15H,8,10H2,1-3H3,(H,25,27)(H,28,29)/t15-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid has a molecular weight of 507.37 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67066158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).