[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate

C31H40F3N3O5 — CID 23648376

IUPAC[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate
SMILESO=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIInChI=1S/C31H40F3N3O5/c32-31(33,34)42-27-15-13-25(14-16-27)35-22-26(12-11-23-7-3-1-4-8-23)36-30(39)41-28(21-24-9-5-2-6-10-24)29(38)37-17-19-40-20-18-37/h1,3-4,7-8,13-16,24,26,28,35H,2,5-6,9-12,17-22H2,(H,36,39)/t26-,28-/m0/s1
InChIKeyWHBDOPKKFKNZRI-XCZPVHLTSA-N
MW591.67 g/mol
LogP5.92
Rot. Bonds12

About [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate

[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate (PubChem CID 23648376) has the molecular formula C31H40F3N3O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate
PubChem CID23648376
Molecular FormulaC31H40F3N3O5
Molecular Weight591.67 g/mol
Exact Mass591.29
IUPAC Name[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate
SMILESO=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIInChI=1S/C31H40F3N3O5/c32-31(33,34)42-27-15-13-25(14-16-27)35-22-26(12-11-23-7-3-1-4-8-23)36-30(39)41-28(21-24-9-5-2-6-10-24)29(38)37-17-19-40-20-18-37/h1,3-4,7-8,13-16,24,26,28,35H,2,5-6,9-12,17-22H2,(H,36,39)/t26-,28-/m0/s1
InChIKeyWHBDOPKKFKNZRI-XCZPVHLTSA-N
XLogP5.92
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.92
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

Succinamide peptidomimetic, 12
CID 11156785
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, 22
CID 11250282
Succinamide peptidomimetic, 14
CID 11261516
Succinamide peptidomimetic, 31
CID 11283547
Succinamide peptidomimetic, 20
CID 11329727
Succinamide peptidomimetic, 35
CID 11375856

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate (CID 23648376) is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate is O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
The InChIKey is WHBDOPKKFKNZRI-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H40F3N3O5/c32-31(33,34)42-27-15-13-25(14-16-27)35-22-26(12-11-23-7-3-1-4-8-23)36-30(39)41-28(21-24-9-5-2-6-10-24)29(38)37-17-19-40-20-18-37/h1,3-4,7-8,13-16,24,26,28,35H,2,5-6,9-12,17-22H2,(H,36,39)/t26-,28-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate has a molecular weight of 591.67 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate is sourced from PubChem (CID 23648376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).