2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide

C26H33F3N4O3 — CID 57036588

IUPAC2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide
SMILESCC(C)c1ccc(CN2CCC(C(N)C(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)CC2)cc1
InChIInChI=1S/C26H33F3N4O3/c1-16(2)18-5-3-17(4-6-18)15-33-11-9-19(10-12-33)24(31)23(34)14-32-25(35)21-13-20(7-8-22(21)30)36-26(27,28)29/h3-8,13,16,19,24H,9-12,14-15,30-31H2,1-2H3,(H,32,35)
InChIKeyBGHFIOCUBANKLR-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.83
Rot. Bonds9

About 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide

2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide (PubChem CID 57036588) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide
PubChem CID57036588
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Name2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide
SMILESCC(C)c1ccc(CN2CCC(C(N)C(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)CC2)cc1
InChIInChI=1S/C26H33F3N4O3/c1-16(2)18-5-3-17(4-6-18)15-33-11-9-19(10-12-33)24(31)23(34)14-32-25(35)21-13-20(7-8-22(21)30)36-26(27,28)29/h3-8,13,16,19,24H,9-12,14-15,30-31H2,1-2H3,(H,32,35)
InChIKeyBGHFIOCUBANKLR-UHFFFAOYSA-N
XLogP3.83
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide (CID 57036588) is 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide is CC(C)c1ccc(CN2CCC(C(N)C(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)CC2)cc1.
What is the InChIKey of 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is BGHFIOCUBANKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-16(2)18-5-3-17(4-6-18)15-33-11-9-19(10-12-33)24(31)23(34)14-32-25(35)21-13-20(7-8-22(21)30)36-26(27,28)29/h3-8,13,16,19,24H,9-12,14-15,30-31H2,1-2H3,(H,32,35).
What are the key properties of 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide?
2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 506.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 57036588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).