[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C25H35F3N2O3 — CID 10096181

About [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 10096181) has the molecular formula C25H35F3N2O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
• PubChem CID: 10096181
• Molecular Formula: C25H35F3N2O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.26
• IUPAC Name: [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
• SMILES: CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(CO)C2)CC[C@@H](NC2CCOCC2)C1
• InChI: InChI=1S/C25H35F3N2O3/c1-16(2)24(8-5-21(12-24)29-20-6-9-33-10-7-20)23(32)30-13-17-11-19(25(26,27)28)3-4-22(17)18(14-30)15-31/h3-4,11,16,18,20-21,29,31H,5-10,12-15H2,1-2H3/t18?,21-,24+/m1/s1
• InChIKey: XHHCTQYXPUCWNK-UJJNXARTSA-N
• XLogP: 4.09
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?

The IUPAC name of [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 10096181) is [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

What is the SMILES notation for [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?

The canonical SMILES for [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(CO)C2)CC[C@@H](NC2CCOCC2)C1.

What is the InChIKey of [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?

The InChIKey is XHHCTQYXPUCWNK-UJJNXARTSA-N. The full InChI is InChI=1S/C25H35F3N2O3/c1-16(2)24(8-5-21(12-24)29-20-6-9-33-10-7-20)23(32)30-13-17-11-19(25(26,27)28)3-4-22(17)18(14-30)15-31/h3-4,11,16,18,20-21,29,31H,5-10,12-15H2,1-2H3/t18?,21-,24+/m1/s1.

What are the key properties of [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?

[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 10096181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).