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

C34H48F3N3O5 — CID 18352903

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

ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 18352903) has the molecular formula C34H48F3N3O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 18352903
• Molecular Formula: C34H48F3N3O5
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.35
• IUPAC Name: ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CC1CCN(C(=O)OCC)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H47N3O3.C2HF3O2/c1-7-18-35(23-25-16-19-34(20-17-25)31(37)38-8-2)24(3)21-26-10-9-11-29(22-26)33-30(36)27-12-14-28(15-13-27)32(4,5)6;3-2(4,5)1(6)7/h9-15,22,24-25H,7-8,16-21,23H2,1-6H3,(H,33,36);(H,6,7)
• InChIKey: YDAMCXZRQUEJKE-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 18352903) is ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CCCN(CC1CCN(C(=O)OCC)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 ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is YDAMCXZRQUEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3.C2HF3O2/c1-7-18-35(23-25-16-19-34(20-17-25)31(37)38-8-2)24(3)21-26-10-9-11-29(22-26)33-30(36)27-12-14-28(15-13-27)32(4,5)6;3-2(4,5)1(6)7/h9-15,22,24-25H,7-8,16-21,23H2,1-6H3,(H,33,36);(H,6,7).

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

ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 635.77 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18352903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).