(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide

C22H32F3N3O4 — CID 11271114

IUPAC(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C22H32F3N3O4/c1-15(14-26-16-5-7-17(8-6-16)32-22(23,24)25)27-19(29)18(13-21(2,3)4)20(30)28-9-11-31-12-10-28/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,29)/t15-,18+/m0/s1
InChIKeyVGAFMMXVKRPACT-MAUKXSAKSA-N
MW459.51 g/mol
LogP3.41
Rot. Bonds8

About (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide

(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide (PubChem CID 11271114) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
PubChem CID11271114
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C22H32F3N3O4/c1-15(14-26-16-5-7-17(8-6-16)32-22(23,24)25)27-19(29)18(13-21(2,3)4)20(30)28-9-11-31-12-10-28/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,29)/t15-,18+/m0/s1
InChIKeyVGAFMMXVKRPACT-MAUKXSAKSA-N
XLogP3.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
(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-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
CID 44566072
(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
(2S)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
CID 69098527
(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41295678
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11203065
[(3S)-oxolan-3-yl] N-[(2S)-3-cyclopentyl-1-oxo-1-[1-[4-(trifluoromethoxy)anilino]propan-2-ylamino]propan-2-yl]carbamate
CID 90832619
(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide
CID 69195604
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 86986663
(2S)-N-[(2S)-1-(4-methylanilino)propan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide
CID 59639297

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide?
The IUPAC name of (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide (CID 11271114) is (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide.
What is the SMILES notation for (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide?
The canonical SMILES for (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide is C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(C)(C)C)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide?
The InChIKey is VGAFMMXVKRPACT-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c1-15(14-26-16-5-7-17(8-6-16)32-22(23,24)25)27-19(29)18(13-21(2,3)4)20(30)28-9-11-31-12-10-28/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,29)/t15-,18+/m0/s1.
What are the key properties of (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide?
(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide has a molecular weight of 459.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide is sourced from PubChem (CID 11271114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).