trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5 — CID 154889483

About trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)

trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889483) has the molecular formula C21H29F6N3O5 and a molecular weight of 517.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154889483
• Molecular Formula: C21H29F6N3O5
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.20
• IUPAC Name: trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCN([C@H]3CCCC[C@@H]3O)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O.2C2HF3O2/c1-14-6-7-15(12-18-14)13-19-8-10-20(11-9-19)16-4-2-3-5-17(16)21;2*3-2(4,5)1(6)7/h6-7,12,16-17,21H,2-5,8-11,13H2,1H3;2*(H,6,7)/t16-,17-;;/m0../s1
• InChIKey: MLAMVTDJIGCTHL-SZKOKKDDSA-N
• XLogP: 3.08
• TPSA: 114.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) (CID 154889483) is trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCN([C@H]3CCCC[C@@H]3O)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MLAMVTDJIGCTHL-SZKOKKDDSA-N. The full InChI is InChI=1S/C17H27N3O.2C2HF3O2/c1-14-6-7-15(12-18-14)13-19-8-10-20(11-9-19)16-4-2-3-5-17(16)21;2*3-2(4,5)1(6)7/h6-7,12,16-17,21H,2-5,8-11,13H2,1H3;2*(H,6,7)/t16-,17-;;/m0../s1.

What are the key properties of trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?

trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).