[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate

C25H20BrF3N2O4 — CID 50908180

IUPAC[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20BrF3N2O4/c1-15(32)30-21(13-16-5-3-2-4-6-16)24(34)35-22-12-9-18(26)14-20(22)23(33)31-19-10-7-17(8-11-19)25(27,28)29/h2-12,14,21H,13H2,1H3,(H,30,32)(H,31,33)/t21-/m0/s1
InChIKeyWKYMPNTWINRJAC-NRFANRHFSA-N
MW549.34 g/mol
LogP5.37
Rot. Bonds7

About [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate

[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate (PubChem CID 50908180) has the molecular formula C25H20BrF3N2O4 and a molecular weight of 549.34 g/mol. Its IUPAC name is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
PubChem CID50908180
Molecular FormulaC25H20BrF3N2O4
Molecular Weight549.34 g/mol
Exact Mass548.06
IUPAC Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20BrF3N2O4/c1-15(32)30-21(13-16-5-3-2-4-6-16)24(34)35-22-12-9-18(26)14-20(22)23(33)31-19-10-7-17(8-11-19)25(27,28)29/h2-12,14,21H,13H2,1H3,(H,30,32)(H,31,33)/t21-/m0/s1
InChIKeyWKYMPNTWINRJAC-NRFANRHFSA-N
XLogP5.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
The IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate (CID 50908180) is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
The InChIKey is WKYMPNTWINRJAC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20BrF3N2O4/c1-15(32)30-21(13-16-5-3-2-4-6-16)24(34)35-22-12-9-18(26)14-20(22)23(33)31-19-10-7-17(8-11-19)25(27,28)29/h2-12,14,21H,13H2,1H3,(H,30,32)(H,31,33)/t21-/m0/s1.
What are the key properties of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate?
[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate has a molecular weight of 549.34 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 50908180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).