2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide

C21H22F3NO2 — CID 15737566

IUPAC2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
SMILESC=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22F3NO2/c1-3-10-18(16-11-6-4-7-12-16)27-19(17-13-8-5-9-14-17)15(2)25-20(26)21(22,23)24/h3-9,11-15,18-19H,1,10H2,2H3,(H,25,26)/t15-,18+,19+/m1/s1
InChIKeyQLNQKULKIMFNPF-MNEFBYGVSA-N
MW377.41 g/mol
LogP5.13
Rot. Bonds8

About 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide

2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide (PubChem CID 15737566) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
PubChem CID15737566
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
SMILESC=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H22F3NO2/c1-3-10-18(16-11-6-4-7-12-16)27-19(17-13-8-5-9-14-17)15(2)25-20(26)21(22,23)24/h3-9,11-15,18-19H,1,10H2,2H3,(H,25,26)/t15-,18+,19+/m1/s1
InChIKeyQLNQKULKIMFNPF-MNEFBYGVSA-N
XLogP5.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide (CID 15737566) is 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide is C=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide?
The InChIKey is QLNQKULKIMFNPF-MNEFBYGVSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-3-10-18(16-11-6-4-7-12-16)27-19(17-13-8-5-9-14-17)15(2)25-20(26)21(22,23)24/h3-9,11-15,18-19H,1,10H2,2H3,(H,25,26)/t15-,18+,19+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide has a molecular weight of 377.41 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide is sourced from PubChem (CID 15737566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).