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

C29H30F3N3O4 — CID 69098527

IUPAC(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
SMILESO=C(NC(CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)C(CC(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C29H30F3N3O4/c30-29(31,32)39-24-13-11-23(12-14-24)33-20-26(22-9-5-2-6-10-22)34-28(37)25(21-7-3-1-4-8-21)19-27(36)35-15-17-38-18-16-35/h1-14,25-26,33H,15-20H2,(H,34,37)
InChIKeyPSBWTPWDDHNYPT-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.89
Rot. Bonds10

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

(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide (PubChem CID 69098527) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
PubChem CID69098527
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
SMILESO=C(NC(CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)C(CC(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C29H30F3N3O4/c30-29(31,32)39-24-13-11-23(12-14-24)33-20-26(22-9-5-2-6-10-22)34-28(37)25(21-7-3-1-4-8-21)19-27(36)35-15-17-38-18-16-35/h1-14,25-26,33H,15-20H2,(H,34,37)
InChIKeyPSBWTPWDDHNYPT-UHFFFAOYSA-N
XLogP4.89
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
CID 44566072
(2S)-N-[(2S)-1-(4-methylanilino)propan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide
CID 59639297
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11433280
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11203065
2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
CID 11271114
3-anilino-1-morpholin-4-yl-3-phenylpropan-1-one
CID 13116197
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 11387187
N-(2-morpholin-4-yl-2-phenylethyl)-4-(trifluoromethoxy)benzamide
CID 46578547

Frequently Asked Questions

What is the IUPAC name of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
The IUPAC name of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide (CID 69098527) is (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide.
What is the SMILES notation for (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
The canonical SMILES for (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide is O=C(NC(CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)C(CC(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
The InChIKey is PSBWTPWDDHNYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c30-29(31,32)39-24-13-11-23(12-14-24)33-20-26(22-9-5-2-6-10-22)34-28(37)25(21-7-3-1-4-8-21)19-27(36)35-15-17-38-18-16-35/h1-14,25-26,33H,15-20H2,(H,34,37).
What are the key properties of (2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide has a molecular weight of 541.57 g/mol, XLogP of 4.89, 10 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-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide is sourced from PubChem (CID 69098527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).