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

C25H33F3N4O2 — CID 174749509

IUPAC1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
SMILESCc1ccc(N)c(C=O)c1CN1CCC(C(=O)NC(C)(C)C)CC1.FC(F)(F)c1ccccn1
InChIInChI=1S/C19H29N3O2.C6H4F3N/c1-13-5-6-17(20)16(12-23)15(13)11-22-9-7-14(8-10-22)18(24)21-19(2,3)4;7-6(8,9)5-3-1-2-4-10-5/h5-6,12,14H,7-11,20H2,1-4H3,(H,21,24);1-4H
InChIKeyGTBLZHWPQNOAPA-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.62
Rot. Bonds4

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

1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine (PubChem CID 174749509) has the molecular formula C25H33F3N4O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
PubChem CID174749509
Molecular FormulaC25H33F3N4O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine
SMILESCc1ccc(N)c(C=O)c1CN1CCC(C(=O)NC(C)(C)C)CC1.FC(F)(F)c1ccccn1
InChIInChI=1S/C19H29N3O2.C6H4F3N/c1-13-5-6-17(20)16(12-23)15(13)11-22-9-7-14(8-10-22)18(24)21-19(2,3)4;7-6(8,9)5-3-1-2-4-10-5/h5-6,12,14H,7-11,20H2,1-4H3,(H,21,24);1-4H
InChIKeyGTBLZHWPQNOAPA-UHFFFAOYSA-N
XLogP4.62
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.62
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'}

Analyze 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The IUPAC name of 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine (CID 174749509) is 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine is Cc1ccc(N)c(C=O)c1CN1CCC(C(=O)NC(C)(C)C)CC1.FC(F)(F)c1ccccn1.
What is the InChIKey of 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
The InChIKey is GTBLZHWPQNOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.C6H4F3N/c1-13-5-6-17(20)16(12-23)15(13)11-22-9-7-14(8-10-22)18(24)21-19(2,3)4;7-6(8,9)5-3-1-2-4-10-5/h5-6,12,14H,7-11,20H2,1-4H3,(H,21,24);1-4H.
What are the key properties of 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine?
1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine has a molecular weight of 478.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-formyl-6-methylphenyl)methyl]-N-tert-butylpiperidine-4-carboxamide;2-(trifluoromethyl)pyridine is sourced from PubChem (CID 174749509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).