1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol

C20H25F3N4O — CID 58558047

About 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol

1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol (PubChem CID 58558047) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
• PubChem CID: 58558047
• Molecular Formula: C20H25F3N4O
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.20
• IUPAC Name: 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
• SMILES: CC[C@@H]1C[C@@H](CC(C)(C)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
• InChI: InChI=1S/C20H25F3N4O/c1-4-12-7-11(9-19(2,3)28)8-13(12)18-26-16(20(21,22)23)15-10-25-17-14(27(15)18)5-6-24-17/h5-6,10-13,24,28H,4,7-9H2,1-3H3/t11-,12-,13+/m1/s1
• InChIKey: KIAWOUOMXIGIOR-UPJWGTAASA-N
• XLogP: 4.91
• TPSA: 66.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?

The IUPAC name of 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol (CID 58558047) is 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol is CC[C@@H]1C[C@@H](CC(C)(C)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.

What is the InChIKey of 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?

The InChIKey is KIAWOUOMXIGIOR-UPJWGTAASA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-4-12-7-11(9-19(2,3)28)8-13(12)18-26-16(20(21,22)23)15-10-25-17-14(27(15)18)5-6-24-17/h5-6,10-13,24,28H,4,7-9H2,1-3H3/t11-,12-,13+/m1/s1.

What are the key properties of 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?

1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol has a molecular weight of 394.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol is sourced from PubChem (CID 58558047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).