N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

C22H33F3N4O4 — CID 23648407

IUPACN-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C22H33F3N4O4/c1-15(14-26-16-5-7-17(8-6-16)33-22(23,24)25)27-19(30)18(13-21(2,3)4)28-20(31)29-9-11-32-12-10-29/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,30)(H,28,31)/t15-,18-/m0/s1
InChIKeyMCMLWTOYLYDICJ-YJBOKZPZSA-N
MW474.52 g/mol
LogP3.35
Rot. Bonds8

About N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide (PubChem CID 23648407) has the molecular formula C22H33F3N4O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
PubChem CID23648407
Molecular FormulaC22H33F3N4O4
Molecular Weight474.52 g/mol
Exact Mass474.25
IUPAC NameN-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C22H33F3N4O4/c1-15(14-26-16-5-7-17(8-6-16)33-22(23,24)25)27-19(30)18(13-21(2,3)4)28-20(31)29-9-11-32-12-10-29/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,30)(H,28,31)/t15-,18-/m0/s1
InChIKeyMCMLWTOYLYDICJ-YJBOKZPZSA-N
XLogP3.35
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.35
H-Bond Donors ≤ 53
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

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
N-[(1R)-1-[(Benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide
CID 9547980
(S)-N-(Cyclopentylmethyl)-N-(2-(Hydroxyamino)-2-Oxoethyl)-2-(3-(2-Methoxyphenyl)ureido)-3,3-Dimethylbutanamide
CID 9954612
Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 19
CID 11191512
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 31
CID 11283547
Succinamide peptidomimetic, 20
CID 11329727
Succinamide peptidomimetic, 21
CID 11375955

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide (CID 23648407) is N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide is C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
The InChIKey is MCMLWTOYLYDICJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H33F3N4O4/c1-15(14-26-16-5-7-17(8-6-16)33-22(23,24)25)27-19(30)18(13-21(2,3)4)28-20(31)29-9-11-32-12-10-29/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,30)(H,28,31)/t15-,18-/m0/s1.
What are the key properties of N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23648407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).