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

C34H45F6N3O2 — CID 157324532

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

[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 157324532) has the molecular formula C34H45F6N3O2 and a molecular weight of 641.74 g/mol. Its IUPAC name is [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 157324532
• Molecular Formula: C34H45F6N3O2
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.34
• IUPAC Name: [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine
• SMILES: CC1c2cc(C(F)(F)F)ccc2CCN1C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1.NCCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H35F3N2O2.C9H10F3N/c1-16(2)24(10-6-21(15-24)29-20-8-12-32-13-9-20)23(31)30-11-7-18-4-5-19(25(26,27)28)14-22(18)17(30)3;10-9(11,12)8-3-1-7(2-4-8)5-6-13/h4-5,14,16-17,20-21,29H,6-13,15H2,1-3H3;1-4H,5-6,13H2/t17?,21-,24+;/m1./s1
• InChIKey: BEOBSBRGCXNBFW-WTXZXZRKSA-N
• XLogP: 7.32
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine (CID 157324532) is [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine.

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

The canonical SMILES for [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine is CC1c2cc(C(F)(F)F)ccc2CCN1C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1.NCCc1ccc(C(F)(F)F)cc1.

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

The InChIKey is BEOBSBRGCXNBFW-WTXZXZRKSA-N. The full InChI is InChI=1S/C25H35F3N2O2.C9H10F3N/c1-16(2)24(10-6-21(15-24)29-20-8-12-32-13-9-20)23(31)30-11-7-18-4-5-19(25(26,27)28)14-22(18)17(30)3;10-9(11,12)8-3-1-7(2-4-8)5-6-13/h4-5,14,16-17,20-21,29H,6-13,15H2,1-3H3;1-4H,5-6,13H2/t17?,21-,24+;/m1./s1.

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

[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 641.74 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 157324532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).