(2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide

C27H34F3N3O4 — CID 11168385

IUPAC(2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1
InChIInChI=1S/C27H34F3N3O4/c1-2-22(19-31-23-10-12-24(13-11-23)37-27(28,29)30)32-26(35)21(9-8-20-6-4-3-5-7-20)18-25(34)33-14-16-36-17-15-33/h3-7,10-13,21-22,31H,2,8-9,14-19H2,1H3,(H,32,35)/t21-,22+/m1/s1
InChIKeyCHTFNMSXYMATRD-YADHBBJMSA-N
MW521.58 g/mol
LogP4.39
Rot. Bonds12

About (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide

(2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (PubChem CID 11168385) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
PubChem CID11168385
Molecular FormulaC27H34F3N3O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name(2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1
InChIInChI=1S/C27H34F3N3O4/c1-2-22(19-31-23-10-12-24(13-11-23)37-27(28,29)30)32-26(35)21(9-8-20-6-4-3-5-7-20)18-25(34)33-14-16-36-17-15-33/h3-7,10-13,21-22,31H,2,8-9,14-19H2,1H3,(H,32,35)/t21-,22+/m1/s1
InChIKeyCHTFNMSXYMATRD-YADHBBJMSA-N
XLogP4.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The IUPAC name of (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (CID 11168385) is (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.
What is the SMILES notation for (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The canonical SMILES for (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1.
What is the InChIKey of (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The InChIKey is CHTFNMSXYMATRD-YADHBBJMSA-N. The full InChI is InChI=1S/C27H34F3N3O4/c1-2-22(19-31-23-10-12-24(13-11-23)37-27(28,29)30)32-26(35)21(9-8-20-6-4-3-5-7-20)18-25(34)33-14-16-36-17-15-33/h3-7,10-13,21-22,31H,2,8-9,14-19H2,1H3,(H,32,35)/t21-,22+/m1/s1.
What are the key properties of (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
(2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide has a molecular weight of 521.58 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is sourced from PubChem (CID 11168385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).