cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride

C18H26Cl3F3N4O3 — CID 146119542

About cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride

cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride (PubChem CID 146119542) has the molecular formula C18H26Cl3F3N4O3 and a molecular weight of 509.78 g/mol. Its IUPAC name is cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride.

Molecular Properties

• Compound Name: cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride
• PubChem CID: 146119542
• Molecular Formula: C18H26Cl3F3N4O3
• Molecular Weight: 509.78 g/mol
• Exact Mass: 508.10
• IUPAC Name: cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride
• SMILES: Cl.Cl.Cl.Cn1cc(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)cn1
• InChI: InChI=1S/C18H23F3N4O3.3ClH/c1-25-9-12(7-24-25)6-22-10-17(4-14(26)15(27)5-17)11-28-16-3-2-13(8-23-16)18(19,20)21;;;/h2-3,7-9,14-15,22,26-27H,4-6,10-11H2,1H3;3*1H/t14-,15+,17?
• InChIKey: VWYVRELIDJUUPB-RWGWPHETSA-N
• XLogP: 2.77
• TPSA: 92.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.78
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride?

The IUPAC name of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride (CID 146119542) is cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride.

What is the SMILES notation for cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride?

The canonical SMILES for cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride is Cl.Cl.Cl.Cn1cc(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)cn1.

What is the InChIKey of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride?

The InChIKey is VWYVRELIDJUUPB-RWGWPHETSA-N. The full InChI is InChI=1S/C18H23F3N4O3.3ClH/c1-25-9-12(7-24-25)6-22-10-17(4-14(26)15(27)5-17)11-28-16-3-2-13(8-23-16)18(19,20)21;;;/h2-3,7-9,14-15,22,26-27H,4-6,10-11H2,1H3;3*1H/t14-,15+,17?;;;.

What are the key properties of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride?

cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride has a molecular weight of 509.78 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;trihydrochloride is sourced from PubChem (CID 146119542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).