N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C36H53F3N4O4 — CID 18353226

About N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18353226) has the molecular formula C36H53F3N4O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18353226
• Molecular Formula: C36H53F3N4O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.40
• IUPAC Name: N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CC1CCN(C(=O)NC(C)(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H52N4O2.C2HF3O2/c1-9-19-38(24-26-17-20-37(21-18-26)32(40)36-34(6,7)8)25(2)22-27-11-10-12-30(23-27)35-31(39)28-13-15-29(16-14-28)33(3,4)5;3-2(4,5)1(6)7/h10-16,23,25-26H,9,17-22,24H2,1-8H3,(H,35,39)(H,36,40);(H,6,7)
• InChIKey: OAXXBELWLDLMRC-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 18353226) is N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is CCCN(CC1CCN(C(=O)NC(C)(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OAXXBELWLDLMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O2.C2HF3O2/c1-9-19-38(24-26-17-20-37(21-18-26)32(40)36-34(6,7)8)25(2)22-27-11-10-12-30(23-27)35-31(39)28-13-15-29(16-14-28)33(3,4)5;3-2(4,5)1(6)7/h10-16,23,25-26H,9,17-22,24H2,1-8H3,(H,35,39)(H,36,40);(H,6,7).

What are the key properties of N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 662.84 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18353226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).