tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C66H96F3N7O13 — CID 161192727

About tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 161192727) has the molecular formula C66H96F3N7O13 and a molecular weight of 1252.52 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161192727
• Molecular Formula: C66H96F3N7O13
• Molecular Weight: 1252.52 g/mol
• Exact Mass: 1251.70
• IUPAC Name: tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)Cc3cccc(C#N)c3)C3CC3)NC2)ccc1OC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H46N4O5.C30H49N3O6.C2HF3O2/c1-24(2)38(34(40)27-9-14-31(42-4)32(21-27)43-18-6-17-41-3)30-11-10-28(36-23-30)15-16-37(29-12-13-29)33(39)20-25-7-5-8-26(19-25)22-35;1-21(2)33(28(34)22-9-14-26(37-7)27(19-22)38-18-8-17-36-6)25-13-12-24(15-16-31-23-10-11-23)32(20-25)29(35)39-30(3,4)5;3-2(4,5)1(6)7/h5,7-9,14,19,21,24,28-30,36H,6,10-13,15-18,20,23H2,1-4H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3;(H,6,7)/t28-,30-;24-,25-;/m11./s1
• InChIKey: WKSAOWBTRBQERK-CNKPBKGCSA-N
• XLogP: 10.08
• TPSA: 231.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.52
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 161192727) is tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)Cc3cccc(C#N)c3)C3CC3)NC2)ccc1OC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WKSAOWBTRBQERK-CNKPBKGCSA-N. The full InChI is InChI=1S/C34H46N4O5.C30H49N3O6.C2HF3O2/c1-24(2)38(34(40)27-9-14-31(42-4)32(21-27)43-18-6-17-41-3)30-11-10-28(36-23-30)15-16-37(29-12-13-29)33(39)20-25-7-5-8-26(19-25)22-35;1-21(2)33(28(34)22-9-14-26(37-7)27(19-22)38-18-8-17-36-6)25-13-12-24(15-16-31-23-10-11-23)32(20-25)29(35)39-30(3,4)5;3-2(4,5)1(6)7/h5,7-9,14,19,21,24,28-30,36H,6,10-13,15-18,20,23H2,1-4H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3;(H,6,7)/t28-,30-;24-,25-;/m11./s1.

What are the key properties of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 1252.52 g/mol, XLogP of 10.08, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161192727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).