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

C27H34F3N3O5 — CID 11203484

IUPAC(2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCOc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1
InChIInChI=1S/C27H34F3N3O5/c1-18(2)24(17-31-20-6-10-22(11-7-20)38-27(28,29)30)32-26(35)23(19-4-8-21(36-3)9-5-19)16-25(34)33-12-14-37-15-13-33/h4-11,18,23-24,31H,12-17H2,1-3H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyFBLAHLSPEPOPEB-BJKOFHAPSA-N
MW537.58 g/mol
LogP4.18
Rot. Bonds11

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

(2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 11203484) has the molecular formula C27H34F3N3O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID11203484
Molecular FormulaC27H34F3N3O5
Molecular Weight537.58 g/mol
Exact Mass537.25
IUPAC Name(2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCOc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1
InChIInChI=1S/C27H34F3N3O5/c1-18(2)24(17-31-20-6-10-22(11-7-20)38-27(28,29)30)32-26(35)23(19-4-8-21(36-3)9-5-19)16-25(34)33-12-14-37-15-13-33/h4-11,18,23-24,31H,12-17H2,1-3H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyFBLAHLSPEPOPEB-BJKOFHAPSA-N
XLogP4.18
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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, 9
CID 11225780
Succinamide peptidomimetic, 33
CID 11238059
Succinamide peptidomimetic, 22
CID 11250282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (CID 11203484) is (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is COc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is FBLAHLSPEPOPEB-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H34F3N3O5/c1-18(2)24(17-31-20-6-10-22(11-7-20)38-27(28,29)30)32-26(35)23(19-4-8-21(36-3)9-5-19)16-25(34)33-12-14-37-15-13-33/h4-11,18,23-24,31H,12-17H2,1-3H3,(H,32,35)/t23-,24+/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
(2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 537.58 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 11203484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).