[(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate

C22H32F3N3O5 — CID 23648377

IUPAC[(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C22H32F3N3O5/c1-15(14-26-16-5-7-17(8-6-16)33-22(23,24)25)27-20(30)32-18(13-21(2,3)4)19(29)28-9-11-31-12-10-28/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,30)/t15-,18-/m0/s1
InChIKeyVVPSHHIMDSUHCQ-YJBOKZPZSA-N
MW475.51 g/mol
LogP3.78
Rot. Bonds8

About [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate

[(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate (PubChem CID 23648377) has the molecular formula C22H32F3N3O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
PubChem CID23648377
Molecular FormulaC22H32F3N3O5
Molecular Weight475.51 g/mol
Exact Mass475.23
IUPAC Name[(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C22H32F3N3O5/c1-15(14-26-16-5-7-17(8-6-16)33-22(23,24)25)27-20(30)32-18(13-21(2,3)4)19(29)28-9-11-31-12-10-28/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,30)/t15-,18-/m0/s1
InChIKeyVVPSHHIMDSUHCQ-YJBOKZPZSA-N
XLogP3.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The IUPAC name of [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate (CID 23648377) is [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate.
What is the SMILES notation for [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The canonical SMILES for [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate is C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The InChIKey is VVPSHHIMDSUHCQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H32F3N3O5/c1-15(14-26-16-5-7-17(8-6-16)33-22(23,24)25)27-20(30)32-18(13-21(2,3)4)19(29)28-9-11-31-12-10-28/h5-8,15,18,26H,9-14H2,1-4H3,(H,27,30)/t15-,18-/m0/s1.
What are the key properties of [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
[(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate has a molecular weight of 475.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-dimethyl-1-morpholin-4-yl-1-oxopentan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 23648377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).