(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide

C20H21F3N2O — CID 10546572

IUPAC(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide
SMILESC/C(=N\[C@H](CC(=O)N[C@@H](C)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H21F3N2O/c1-14(16-9-5-3-6-10-16)24-18(20(21,22)23)13-19(26)25-15(2)17-11-7-4-8-12-17/h3-12,15,18H,13H2,1-2H3,(H,25,26)/b24-14+/t15-,18+/m0/s1
InChIKeyWAPINGZGVJRTRQ-AXRFVUJLSA-N
MW362.40 g/mol
LogP4.69
Rot. Bonds6

About (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide

(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide (PubChem CID 10546572) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide
PubChem CID10546572
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide
SMILESC/C(=N\[C@H](CC(=O)N[C@@H](C)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H21F3N2O/c1-14(16-9-5-3-6-10-16)24-18(20(21,22)23)13-19(26)25-15(2)17-11-7-4-8-12-17/h3-12,15,18H,13H2,1-2H3,(H,25,26)/b24-14+/t15-,18+/m0/s1
InChIKeyWAPINGZGVJRTRQ-AXRFVUJLSA-N
XLogP4.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
CID 151213976
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 8865880
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide?
The IUPAC name of (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide (CID 10546572) is (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide is C/C(=N\[C@H](CC(=O)N[C@@H](C)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide?
The InChIKey is WAPINGZGVJRTRQ-AXRFVUJLSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-14(16-9-5-3-6-10-16)24-18(20(21,22)23)13-19(26)25-15(2)17-11-7-4-8-12-17/h3-12,15,18H,13H2,1-2H3,(H,25,26)/b24-14+/t15-,18+/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide?
(3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide has a molecular weight of 362.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-N-[(1S)-1-phenylethyl]-3-(1-phenylethylideneamino)butanamide is sourced from PubChem (CID 10546572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).