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

C26H34F3N5O2 — CID 10255604

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

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10255604) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 10255604
• Molecular Formula: C26H34F3N5O2
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.27
• IUPAC Name: [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(n3cnnc3)C2)CC[C@@H](NC2CCOCC2)C1
• InChI: InChI=1S/C26H34F3N5O2/c1-17(2)25(8-5-21(12-25)32-20-6-9-36-10-7-20)24(35)33-13-18-11-19(26(27,28)29)3-4-22(18)23(14-33)34-15-30-31-16-34/h3-4,11,15-17,20-21,23,32H,5-10,12-14H2,1-2H3/t21-,23?,25+/m1/s1
• InChIKey: KYZDRJHHRAODBE-KYPFDINASA-N
• XLogP: 4.19
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10255604) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(n3cnnc3)C2)CC[C@@H](NC2CCOCC2)C1.

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

The InChIKey is KYZDRJHHRAODBE-KYPFDINASA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-17(2)25(8-5-21(12-25)32-20-6-9-36-10-7-20)24(35)33-13-18-11-19(26(27,28)29)3-4-22(18)23(14-33)34-15-30-31-16-34/h3-4,11,15-17,20-21,23,32H,5-10,12-14H2,1-2H3/t21-,23?,25+/m1/s1.

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

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 505.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10255604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).