N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide

C26H27F3N2O3 — CID 162451351

About N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 162451351) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 162451351
• Molecular Formula: C26H27F3N2O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
• SMILES: C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(CNC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H27F3N2O3/c1-4-6-7-20-14-19-15-21(34-3)12-13-22(19)24(31(20)23(32)5-2)18-10-8-17(9-11-18)16-30-25(33)26(27,28)29/h2,8-13,15,20,24H,4,6-7,14,16H2,1,3H3,(H,30,33)/t20-,24-/m0/s1
• InChIKey: KKDPQDVOAZLPSR-RDPSFJRHSA-N
• XLogP: 4.54
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 162451351) is N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(CNC(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?

The InChIKey is KKDPQDVOAZLPSR-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-4-6-7-20-14-19-15-21(34-3)12-13-22(19)24(31(20)23(32)5-2)18-10-8-17(9-11-18)16-30-25(33)26(27,28)29/h2,8-13,15,20,24H,4,6-7,14,16H2,1,3H3,(H,30,33)/t20-,24-/m0/s1.

What are the key properties of N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide?

N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 472.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162451351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).