(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide

C20H21F3N2O — CID 44889670

IUPAC(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
SMILESC[C@@H](NC(=O)/C=C(/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/h3-15,24H,1-2H3,(H,25,26)/b18-13+/t14-,15-/m1/s1
InChIKeyDLWFXPHABCNOQI-KKHVVHQHSA-N
MW362.40 g/mol
LogP4.66
Rot. Bonds6

About (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide

(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide (PubChem CID 44889670) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
PubChem CID44889670
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
SMILESC[C@@H](NC(=O)/C=C(/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/h3-15,24H,1-2H3,(H,25,26)/b18-13+/t14-,15-/m1/s1
InChIKeyDLWFXPHABCNOQI-KKHVVHQHSA-N
XLogP4.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide with MolForge

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Related Compounds

(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497
(E)-3-phenyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]prop-2-enamide
CID 51411566
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
CID 46185041
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
4-oxo-4-(1-phenylethylamino)but-2-enoate
CID 4157089
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
(Z)-1-(4,5-dihydro-1,3-oxazol-2-yl)-3,3,3-trifluoro-N-(1-phenylethyl)prop-1-en-2-amine
CID 10850598

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide (CID 44889670) is (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide is C[C@@H](NC(=O)/C=C(/N[C@H](C)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide?
The InChIKey is DLWFXPHABCNOQI-KKHVVHQHSA-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/h3-15,24H,1-2H3,(H,25,26)/b18-13+/t14-,15-/m1/s1.
What are the key properties of (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide?
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide has a molecular weight of 362.40 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide is sourced from PubChem (CID 44889670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).