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

C25H36F3N3O4 — CID 11225780

IUPAC(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](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)/t18-,20+/m0/s1
InChIKeyLMIDTIHLIAUTKA-AZUAARDMSA-N
MW499.57 g/mol
LogP4.34
Rot. Bonds10

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

(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide (PubChem CID 11225780) has the molecular formula C25H36F3N3O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
PubChem CID11225780
Molecular FormulaC25H36F3N3O4
Molecular Weight499.57 g/mol
Exact Mass499.27
IUPAC Name(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](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)/t18-,20+/m0/s1
InChIKeyLMIDTIHLIAUTKA-AZUAARDMSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The IUPAC name of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide (CID 11225780) is (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The canonical SMILES for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide is C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The InChIKey is LMIDTIHLIAUTKA-AZUAARDMSA-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)/t18-,20+/m0/s1.
What are the key properties of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-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 (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide is sourced from PubChem (CID 11225780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).