4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

C31H36F6N2O6 — CID 122640940

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

4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122640940) has the molecular formula C31H36F6N2O6 and a molecular weight of 646.63 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 122640940
• Molecular Formula: C31H36F6N2O6
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.25
• IUPAC Name: 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(Cc2ccc(C(=O)O)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N2O2.2C2HF3O2/c1-19(2)24(16-20-6-4-3-5-7-20)25-17-26(25)28-23-12-14-29(15-13-23)18-21-8-10-22(11-9-21)27(30)31;2*3-2(4,5)1(6)7/h3-11,16,19,23,25-26,28H,12-15,17-18H2,1-2H3,(H,30,31);2*(H,6,7)/b24-16+;;/t25-,26+;;/m0../s1
• InChIKey: FSKYGLVTCPIPPI-OPHRFHKGSA-N
• XLogP: 6.33
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 122640940) is 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(Cc2ccc(C(=O)O)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is FSKYGLVTCPIPPI-OPHRFHKGSA-N. The full InChI is InChI=1S/C27H34N2O2.2C2HF3O2/c1-19(2)24(16-20-6-4-3-5-7-20)25-17-26(25)28-23-12-14-29(15-13-23)18-21-8-10-22(11-9-21)27(30)31;2*3-2(4,5)1(6)7/h3-11,16,19,23,25-26,28H,12-15,17-18H2,1-2H3,(H,30,31);2*(H,6,7)/b24-16+;;/t25-,26+;;/m0../s1.

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

4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 646.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122640940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).