[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H33F3N2O3 — CID 71069535

About [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71069535) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 71069535
• Molecular Formula: C24H33F3N2O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.24
• IUPAC Name: [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC1CN(C(=O)[C@@]2([C@@H](C)O)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C24H33F3N2O3/c1-15-13-29(14-17-11-18(24(25,26)27)3-4-21(15)17)22(31)23(16(2)30)8-5-20(12-23)28-19-6-9-32-10-7-19/h3-4,11,15-16,19-20,28,30H,5-10,12-14H2,1-2H3/t15?,16-,20-,23+/m1/s1
• InChIKey: MQMJGWJILLJZSJ-RRSQIUPLSA-N
• XLogP: 3.84
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71069535) is [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1CN(C(=O)[C@@]2([C@@H](C)O)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.

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

The InChIKey is MQMJGWJILLJZSJ-RRSQIUPLSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-15-13-29(14-17-11-18(24(25,26)27)3-4-21(15)17)22(31)23(16(2)30)8-5-20(12-23)28-19-6-9-32-10-7-19/h3-4,11,15-16,19-20,28,30H,5-10,12-14H2,1-2H3/t15?,16-,20-,23+/m1/s1.

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

[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71069535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).