(1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol

C16H22F3N3O2 — CID 178008679

About (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol

(1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 178008679) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 178008679
• Molecular Formula: C16H22F3N3O2
• Molecular Weight: 345.37 g/mol
• Exact Mass: 345.17
• IUPAC Name: (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol
• SMILES: C[C@H]1[C@@H](O)[C@@H](CO)CC(C2CC2)[C@@H]1Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C16H22F3N3O2/c1-8-14(11(9-2-3-9)4-10(7-23)15(8)24)22-13-6-20-5-12(21-13)16(17,18)19/h5-6,8-11,14-15,23-24H,2-4,7H2,1H3,(H,21,22)/t8-,10-,11?,14-,15-/m1/s1
• InChIKey: IATDSCVIUBMBBU-OIFLCMKCSA-N
• XLogP: 2.31
• TPSA: 78.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.37
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol (CID 178008679) is (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol is C[C@H]1[C@@H](O)[C@@H](CO)CC(C2CC2)[C@@H]1Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is IATDSCVIUBMBBU-OIFLCMKCSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-8-14(11(9-2-3-9)4-10(7-23)15(8)24)22-13-6-20-5-12(21-13)16(17,18)19/h5-6,8-11,14-15,23-24H,2-4,7H2,1H3,(H,21,22)/t8-,10-,11?,14-,15-/m1/s1.

What are the key properties of (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol?

(1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 345.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,6R)-4-cyclopropyl-6-(hydroxymethyl)-2-methyl-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 178008679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).