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

C21H31F3N4O4 — CID 23648406

IUPACN-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H31F3N4O4/c1-20(2,3)14-17(27-19(30)28-10-12-31-13-11-28)18(29)26-9-8-25-15-4-6-16(7-5-15)32-21(22,23)24/h4-7,17,25H,8-14H2,1-3H3,(H,26,29)(H,27,30)/t17-/m0/s1
InChIKeyKNOJAPCNRYZFOZ-KRWDZBQOSA-N
MW460.50 g/mol
LogP2.96
Rot. Bonds8

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

N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide (PubChem CID 23648406) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide
PubChem CID23648406
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC NameN-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H31F3N4O4/c1-20(2,3)14-17(27-19(30)28-10-12-31-13-11-28)18(29)26-9-8-25-15-4-6-16(7-5-15)32-21(22,23)24/h4-7,17,25H,8-14H2,1-3H3,(H,26,29)(H,27,30)/t17-/m0/s1
InChIKeyKNOJAPCNRYZFOZ-KRWDZBQOSA-N
XLogP2.96
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
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, 20
CID 11329727
Succinamide peptidomimetic, 21
CID 11375955
Succinamide peptidomimetic, 8
CID 11397590
Succinamide peptidomimetic, 10
CID 11398171

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide (CID 23648406) is N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide is CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide?
The InChIKey is KNOJAPCNRYZFOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31F3N4O4/c1-20(2,3)14-17(27-19(30)28-10-12-31-13-11-28)18(29)26-9-8-25-15-4-6-16(7-5-15)32-21(22,23)24/h4-7,17,25H,8-14H2,1-3H3,(H,26,29)(H,27,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-4,4-dimethyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 2.96, 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-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23648406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).