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

C30H38F3N3O4 — CID 11261516

IUPAC(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
SMILESO=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C30H38F3N3O4/c31-30(32,33)40-26-13-11-25(12-14-26)34-21-27(23-9-5-2-6-10-23)35-29(38)24(19-22-7-3-1-4-8-22)20-28(37)36-15-17-39-18-16-36/h2,5-6,9-14,22,24,27,34H,1,3-4,7-8,15-21H2,(H,35,38)/t24-,27-/m1/s1
InChIKeyGXSRBNHUUSSGMZ-SHQCIBLASA-N
MW561.65 g/mol
LogP5.69
Rot. Bonds11

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

(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide (PubChem CID 11261516) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
PubChem CID11261516
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide
SMILESO=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C30H38F3N3O4/c31-30(32,33)40-26-13-11-25(12-14-26)34-21-27(23-9-5-2-6-10-23)35-29(38)24(19-22-7-3-1-4-8-22)20-28(37)36-15-17-39-18-16-36/h2,5-6,9-14,22,24,27,34H,1,3-4,7-8,15-21H2,(H,35,38)/t24-,27-/m1/s1
InChIKeyGXSRBNHUUSSGMZ-SHQCIBLASA-N
XLogP5.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.69
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-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
The IUPAC name of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide (CID 11261516) is (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide.
What is the SMILES notation for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
The canonical SMILES for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide is O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
The InChIKey is GXSRBNHUUSSGMZ-SHQCIBLASA-N. The full InChI is InChI=1S/C30H38F3N3O4/c31-30(32,33)40-26-13-11-25(12-14-26)34-21-27(23-9-5-2-6-10-23)35-29(38)24(19-22-7-3-1-4-8-22)20-28(37)36-15-17-39-18-16-36/h2,5-6,9-14,22,24,27,34H,1,3-4,7-8,15-21H2,(H,35,38)/t24-,27-/m1/s1.
What are the key properties of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide?
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide has a molecular weight of 561.65 g/mol, XLogP of 5.69, 11 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-[(1S)-1-phenyl-2-[4-(trifluoromethoxy)anilino]ethyl]butanamide is sourced from PubChem (CID 11261516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).