(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide

C18H25F3N2O5 — CID 25170934

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O5/c1-17(2,11-24)15(26)16(27)22-9-3-4-14(25)23-10-12-5-7-13(8-6-12)28-18(19,20)21/h5-8,15,24,26H,3-4,9-11H2,1-2H3,(H,22,27)(H,23,25)/t15-/m0/s1
InChIKeyJGQAOGZJVVESMF-HNNXBMFYSA-N
MW406.40 g/mol
LogP1.48
Rot. Bonds10

About (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide (PubChem CID 25170934) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide
PubChem CID25170934
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O5/c1-17(2,11-24)15(26)16(27)22-9-3-4-14(25)23-10-12-5-7-13(8-6-12)28-18(19,20)21/h5-8,15,24,26H,3-4,9-11H2,1-2H3,(H,22,27)(H,23,25)/t15-/m0/s1
InChIKeyJGQAOGZJVVESMF-HNNXBMFYSA-N
XLogP1.48
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide (CID 25170934) is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide is CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide?
The InChIKey is JGQAOGZJVVESMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25F3N2O5/c1-17(2,11-24)15(26)16(27)22-9-3-4-14(25)23-10-12-5-7-13(8-6-12)28-18(19,20)21/h5-8,15,24,26H,3-4,9-11H2,1-2H3,(H,22,27)(H,23,25)/t15-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide?
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide has a molecular weight of 406.40 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[4-oxo-4-[[4-(trifluoromethoxy)phenyl]methylamino]butyl]butanamide is sourced from PubChem (CID 25170934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).