1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine

C26H35F3N4O2 — CID 174749129

IUPAC1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
SMILESCCc1ccc(N)c(C=O)c1CN1CCC(C(=O)NC(C)(C)C)CC1.FC(F)(F)c1ccccn1
InChIInChI=1S/C20H31N3O2.C6H4F3N/c1-5-14-6-7-18(21)17(13-24)16(14)12-23-10-8-15(9-11-23)19(25)22-20(2,3)4;7-6(8,9)5-3-1-2-4-10-5/h6-7,13,15H,5,8-12,21H2,1-4H3,(H,22,25);1-4H
InChIKeyFRZDNYISRKKNFQ-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.87
Rot. Bonds5

About 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine

1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine (PubChem CID 174749129) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
PubChem CID174749129
Molecular FormulaC26H35F3N4O2
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Name1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
SMILESCCc1ccc(N)c(C=O)c1CN1CCC(C(=O)NC(C)(C)C)CC1.FC(F)(F)c1ccccn1
InChIInChI=1S/C20H31N3O2.C6H4F3N/c1-5-14-6-7-18(21)17(13-24)16(14)12-23-10-8-15(9-11-23)19(25)22-20(2,3)4;7-6(8,9)5-3-1-2-4-10-5/h6-7,13,15H,5,8-12,21H2,1-4H3,(H,22,25);1-4H
InChIKeyFRZDNYISRKKNFQ-UHFFFAOYSA-N
XLogP4.87
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The IUPAC name of 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine (CID 174749129) is 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine is CCc1ccc(N)c(C=O)c1CN1CCC(C(=O)NC(C)(C)C)CC1.FC(F)(F)c1ccccn1.
What is the InChIKey of 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The InChIKey is FRZDNYISRKKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.C6H4F3N/c1-5-14-6-7-18(21)17(13-24)16(14)12-23-10-8-15(9-11-23)19(25)22-20(2,3)4;7-6(8,9)5-3-1-2-4-10-5/h6-7,13,15H,5,8-12,21H2,1-4H3,(H,22,25);1-4H.
What are the key properties of 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine has a molecular weight of 492.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-ethyl-2-formylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine is sourced from PubChem (CID 174749129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).