N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)

C27H37F6N3O5 — CID 122641247

About N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122641247) has the molecular formula C27H37F6N3O5 and a molecular weight of 597.60 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 122641247
• Molecular Formula: C27H37F6N3O5
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.26
• IUPAC Name: N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1CCN(CCC(=O)N(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H35N3O.2C2HF3O2/c1-18(15-19-7-5-4-6-8-19)21-16-22(21)24-17-20-9-12-26(13-10-20)14-11-23(27)25(2)3;2*3-2(4,5)1(6)7/h4-8,15,20-22,24H,9-14,16-17H2,1-3H3;2*(H,6,7)/b18-15+;;/t21-,22+;;/m0../s1
• InChIKey: JBMRVZAGQYVQAU-OCURJYJHSA-N
• XLogP: 4.52
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 122641247) is N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid) is C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1CCN(CCC(=O)N(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JBMRVZAGQYVQAU-OCURJYJHSA-N. The full InChI is InChI=1S/C23H35N3O.2C2HF3O2/c1-18(15-19-7-5-4-6-8-19)21-16-22(21)24-17-20-9-12-26(13-10-20)14-11-23(27)25(2)3;2*3-2(4,5)1(6)7/h4-8,15,20-22,24H,9-14,16-17H2,1-3H3;2*(H,6,7)/b18-15+;;/t21-,22+;;/m0../s1.

What are the key properties of N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[4-[[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122641247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).