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

C31H34F3N3O4 — CID 11478637

IUPAC(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESO=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C31H34F3N3O4/c32-31(33,34)41-27-15-13-25(14-16-27)35-22-26(12-11-23-7-3-1-4-8-23)36-30(39)28(24-9-5-2-6-10-24)21-29(38)37-17-19-40-20-18-37/h1-10,13-16,26,28,35H,11-12,17-22H2,(H,36,39)/t26-,28-/m0/s1
InChIKeyJTBLZWCKXWPBNR-XCZPVHLTSA-N
MW569.62 g/mol
LogP5.15
Rot. Bonds12

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

(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (PubChem CID 11478637) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
PubChem CID11478637
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
SMILESO=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C31H34F3N3O4/c32-31(33,34)41-27-15-13-25(14-16-27)35-22-26(12-11-23-7-3-1-4-8-23)36-30(39)28(24-9-5-2-6-10-24)21-29(38)37-17-19-40-20-18-37/h1-10,13-16,26,28,35H,11-12,17-22H2,(H,36,39)/t26-,28-/m0/s1
InChIKeyJTBLZWCKXWPBNR-XCZPVHLTSA-N
XLogP5.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.15
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 (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The IUPAC name of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide (CID 11478637) is (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The canonical SMILES for (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
The InChIKey is JTBLZWCKXWPBNR-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c32-31(33,34)41-27-15-13-25(14-16-27)35-22-26(12-11-23-7-3-1-4-8-23)36-30(39)28(24-9-5-2-6-10-24)21-29(38)37-17-19-40-20-18-37/h1-10,13-16,26,28,35H,11-12,17-22H2,(H,36,39)/t26-,28-/m0/s1.
What are the key properties of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide?
(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide has a molecular weight of 569.62 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide is sourced from PubChem (CID 11478637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).