(2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide

C20H27F3N4O2 — CID 89044282

IUPAC(2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
SMILESC=C/C(=C\C=C(/N)N1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1)C(F)(F)F
InChIInChI=1S/C20H27F3N4O2/c1-5-13(20(21,22)23)9-10-16(24)27-11-7-6-8-14(27)18(28)25-17-12-15(29-26-17)19(2,3)4/h5,9-10,12,14H,1,6-8,11,24H2,2-4H3,(H,25,26,28)/b13-9+,16-10+/t14-/m0/s1
InChIKeyLYMUQGABEMZDAR-LHAXHROPSA-N
MW412.46 g/mol
LogP4.24
Rot. Bonds5

About (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide

(2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide (PubChem CID 89044282) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
PubChem CID89044282
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name(2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
SMILESC=C/C(=C\C=C(/N)N1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1)C(F)(F)F
InChIInChI=1S/C20H27F3N4O2/c1-5-13(20(21,22)23)9-10-16(24)27-11-7-6-8-14(27)18(28)25-17-12-15(29-26-17)19(2,3)4/h5,9-10,12,14H,1,6-8,11,24H2,2-4H3,(H,25,26,28)/b13-9+,16-10+/t14-/m0/s1
InChIKeyLYMUQGABEMZDAR-LHAXHROPSA-N
XLogP4.24
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide (CID 89044282) is (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide is C=C/C(=C\C=C(/N)N1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1)C(F)(F)F.
What is the InChIKey of (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?
The InChIKey is LYMUQGABEMZDAR-LHAXHROPSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-5-13(20(21,22)23)9-10-16(24)27-11-7-6-8-14(27)18(28)25-17-12-15(29-26-17)19(2,3)4/h5,9-10,12,14H,1,6-8,11,24H2,2-4H3,(H,25,26,28)/b13-9+,16-10+/t14-/m0/s1.
What are the key properties of (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide?
(2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide is sourced from PubChem (CID 89044282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).