2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide

C26H31F4N3O4 — CID 44566060

IUPAC2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCC(C)C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C26H31F4N3O4/c1-17(2)23(16-31-20-7-9-21(10-8-20)37-26(28,29)30)32-25(35)22(18-3-5-19(27)6-4-18)15-24(34)33-11-13-36-14-12-33/h3-10,17,22-23,31H,11-16H2,1-2H3,(H,32,35)
InChIKeyKJAHPFVPXUFAGF-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.31
Rot. Bonds10

About 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide

2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 44566060) has the molecular formula C26H31F4N3O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID44566060
Molecular FormulaC26H31F4N3O4
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC Name2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCC(C)C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C26H31F4N3O4/c1-17(2)23(16-31-20-7-9-21(10-8-20)37-26(28,29)30)32-25(35)22(18-3-5-19(27)6-4-18)15-24(34)33-11-13-36-14-12-33/h3-10,17,22-23,31H,11-16H2,1-2H3,(H,32,35)
InChIKeyKJAHPFVPXUFAGF-UHFFFAOYSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.31
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

N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-1-piperazinepropanamide
CID 115111
(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 6604840
Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 15
CID 11157631
Succinamide peptidomimetic, 16
CID 11157632
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 32
CID 11180007
Succinamide peptidomimetic, 19
CID 11191512
Succinamide peptidomimetic, 34
CID 11203484
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 33
CID 11238059

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (CID 44566060) is 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is CC(C)C(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is KJAHPFVPXUFAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N3O4/c1-17(2)23(16-31-20-7-9-21(10-8-20)37-26(28,29)30)32-25(35)22(18-3-5-19(27)6-4-18)15-24(34)33-11-13-36-14-12-33/h3-10,17,22-23,31H,11-16H2,1-2H3,(H,32,35).
What are the key properties of 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 525.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 44566060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).