[3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H38F3N3O2S — CID 73027224

About [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 73027224) has the molecular formula C29H38F3N3O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 73027224
• Molecular Formula: C29H38F3N3O2S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.26
• IUPAC Name: [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: Cc1cnc(C2(O)CCC(NC3CCC(C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)s1
• InChI: InChI=1S/C29H38F3N3O2S/c1-18(2)27(26(36)35-13-9-20-4-5-22(29(30,31)32)14-21(20)17-35)10-6-24(15-27)34-23-7-11-28(37,12-8-23)25-33-16-19(3)38-25/h4-5,14,16,18,23-24,34,37H,6-13,15,17H2,1-3H3
• InChIKey: ICPFIGPWHGMXJU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 73027224) is [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1cnc(C2(O)CCC(NC3CCC(C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)s1.

What is the InChIKey of [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is ICPFIGPWHGMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O2S/c1-18(2)27(26(36)35-13-9-20-4-5-22(29(30,31)32)14-21(20)17-35)10-6-24(15-27)34-23-7-11-28(37,12-8-23)25-33-16-19(3)38-25/h4-5,14,16,18,23-24,34,37H,6-13,15,17H2,1-3H3.

What are the key properties of [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 549.70 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 73027224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).