2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide

C25H36F3N3O4 — CID 44566073

IUPAC2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
SMILESCC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C25H36F3N3O4/c1-18(17-29-21-7-9-22(10-8-21)35-25(26,27)28)30-24(33)20(15-19-5-3-2-4-6-19)16-23(32)31-11-13-34-14-12-31/h7-10,18-20,29H,2-6,11-17H2,1H3,(H,30,33)
InChIKeyLMIDTIHLIAUTKA-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.34
Rot. Bonds10

About 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide

2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide (PubChem CID 44566073) has the molecular formula C25H36F3N3O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
PubChem CID44566073
Molecular FormulaC25H36F3N3O4
Molecular Weight499.57 g/mol
Exact Mass499.27
IUPAC Name2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
SMILESCC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C25H36F3N3O4/c1-18(17-29-21-7-9-22(10-8-21)35-25(26,27)28)30-24(33)20(15-19-5-3-2-4-6-19)16-23(32)31-11-13-34-14-12-31/h7-10,18-20,29H,2-6,11-17H2,1H3,(H,30,33)
InChIKeyLMIDTIHLIAUTKA-UHFFFAOYSA-N
XLogP4.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
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

(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
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11433280
(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11203065
(2R)-4,4-dimethyl-2-(morpholine-4-carbonyl)-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]pentanamide
CID 11271114
N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
CID 44566072
[(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)-4-morpholin-4-yl-4-oxo-2-phenyl-N-[1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
CID 69098527
2-(cyclohexylmethyl)-N-(2-methyl-4-oxooxolan-2-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 91319141
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 91340434
tert-butyl (3S,4E)-4-(carbamoylhydrazinylidene)-3-[[(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]butanoate
CID 58999663
N-[(2S)-1-amino-1-oxo-3-piperidin-1-ylpropan-2-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 59972960

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The IUPAC name of 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide (CID 44566073) is 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide.
What is the SMILES notation for 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The canonical SMILES for 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide is CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The InChIKey is LMIDTIHLIAUTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N3O4/c1-18(17-29-21-7-9-22(10-8-21)35-25(26,27)28)30-24(33)20(15-19-5-3-2-4-6-19)16-23(32)31-11-13-34-14-12-31/h7-10,18-20,29H,2-6,11-17H2,1H3,(H,30,33).
What are the key properties of 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide has a molecular weight of 499.57 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide is sourced from PubChem (CID 44566073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).