[(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H37F3N4O2 — CID 11504688

About [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 11504688) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 11504688
• Molecular Formula: C29H37F3N4O2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCC(O)(c3ncccn3)CC2)C1
• InChI: InChI=1S/C29H37F3N4O2/c1-19(2)27(26(37)36-15-9-20-4-5-22(29(30,31)32)16-21(20)18-36)10-6-24(17-27)35-23-7-11-28(38,12-8-23)25-33-13-3-14-34-25/h3-5,13-14,16,19,23-24,35,38H,6-12,15,17-18H2,1-2H3/t23?,24-,27+,28?/m1/s1
• InChIKey: GKUAJKQDNGOSAL-JCXVTEAUSA-N
• XLogP: 4.99
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 11504688) is [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCC(O)(c3ncccn3)CC2)C1.

What is the InChIKey of [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is GKUAJKQDNGOSAL-JCXVTEAUSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-19(2)27(26(37)36-15-9-20-4-5-22(29(30,31)32)16-21(20)18-36)10-6-24(17-27)35-23-7-11-28(38,12-8-23)25-33-13-3-14-34-25/h3-5,13-14,16,19,23-24,35,38H,6-12,15,17-18H2,1-2H3/t23?,24-,27+,28?/m1/s1.

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

[(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 530.64 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 11504688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).