N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide

C28H36F3N3O4 — CID 44566072

IUPACN-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
SMILESCC(C)C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CCc1ccccc1)CC(=O)N1CCOCC1
InChIInChI=1S/C28H36F3N3O4/c1-20(2)25(19-32-23-10-12-24(13-11-23)38-28(29,30)31)33-27(36)22(9-8-21-6-4-3-5-7-21)18-26(35)34-14-16-37-17-15-34/h3-7,10-13,20,22,25,32H,8-9,14-19H2,1-2H3,(H,33,36)
InChIKeyJPFKZQDIUQZZNY-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.64
Rot. Bonds12

About N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide

N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide (PubChem CID 44566072) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
PubChem CID44566072
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC NameN-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
SMILESCC(C)C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CCc1ccccc1)CC(=O)N1CCOCC1
InChIInChI=1S/C28H36F3N3O4/c1-20(2)25(19-32-23-10-12-24(13-11-23)38-28(29,30)31)33-27(36)22(9-8-21-6-4-3-5-7-21)18-26(35)34-14-16-37-17-15-34/h3-7,10-13,20,22,25,32H,8-9,14-19H2,1-2H3,(H,33,36)
InChIKeyJPFKZQDIUQZZNY-UHFFFAOYSA-N
XLogP4.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.64
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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Related Compounds

(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
(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
(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
CID 69098527
2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide
CID 59639350
(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
(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
CID 11271114
1-morpholin-4-yl-2-[4-(3-phenylpropoxy)anilino]ethanone
CID 54825335
(2S)-N-[(2S)-1-(4-methylanilino)propan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide
CID 59639297
(3S)-3-amino-1-morpholin-4-yl-5-phenylpentan-1-one
CID 59325114
1-morpholin-4-yl-3-(4-phenylbutan-2-ylamino)propan-1-one
CID 115676486

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
The IUPAC name of N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide (CID 44566072) is N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
The canonical SMILES for N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide is CC(C)C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CCc1ccccc1)CC(=O)N1CCOCC1.
What is the InChIKey of N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
The InChIKey is JPFKZQDIUQZZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-20(2)25(19-32-23-10-12-24(13-11-23)38-28(29,30)31)33-27(36)22(9-8-21-6-4-3-5-7-21)18-26(35)34-14-16-37-17-15-34/h3-7,10-13,20,22,25,32H,8-9,14-19H2,1-2H3,(H,33,36).
What are the key properties of N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide has a molecular weight of 535.61 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide is sourced from PubChem (CID 44566072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).