3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile

C35H36F3N3O — CID 118734675

About 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile

3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile (PubChem CID 118734675) has the molecular formula C35H36F3N3O and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile
• PubChem CID: 118734675
• Molecular Formula: C35H36F3N3O
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.28
• IUPAC Name: 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccc(C#N)c4)ccc32)C1
• InChI: InChI=1S/C35H36F3N3O/c1-22(2)34(33(42)41-15-13-24-6-9-29(35(36,37)38)18-28(24)21-41)14-12-30(19-34)40-32-11-8-27-17-26(7-10-31(27)32)25-5-3-4-23(16-25)20-39/h3-7,9-10,16-18,22,30,32,40H,8,11-15,19,21H2,1-2H3/t30-,32?,34+/m1/s1
• InChIKey: JFVDXTVXVHCKNR-WWNKGUCRSA-N
• XLogP: 7.60
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile?

The IUPAC name of 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile (CID 118734675) is 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile?

The canonical SMILES for 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccc(C#N)c4)ccc32)C1.

What is the InChIKey of 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile?

The InChIKey is JFVDXTVXVHCKNR-WWNKGUCRSA-N. The full InChI is InChI=1S/C35H36F3N3O/c1-22(2)34(33(42)41-15-13-24-6-9-29(35(36,37)38)18-28(24)21-41)14-12-30(19-34)40-32-11-8-27-17-26(7-10-31(27)32)25-5-3-4-23(16-25)20-39/h3-7,9-10,16-18,22,30,32,40H,8,11-15,19,21H2,1-2H3/t30-,32?,34+/m1/s1.

What are the key properties of 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile?

3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile has a molecular weight of 571.69 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-inden-5-yl]benzonitrile is sourced from PubChem (CID 118734675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).