N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C37H30F3N3O2 — CID 70142839

About N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 70142839) has the molecular formula C37H30F3N3O2 and a molecular weight of 605.66 g/mol. Its IUPAC name is N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 70142839
• Molecular Formula: C37H30F3N3O2
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.23
• IUPAC Name: N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(NCc1ccc(N2CCc3ccccc3C2)cc1)c1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C37H30F3N3O2/c38-37(39,40)30-16-14-27(15-17-30)33-10-3-4-11-34(33)36(45)42-31-9-5-8-28(22-31)35(44)41-23-25-12-18-32(19-13-25)43-21-20-26-6-1-2-7-29(26)24-43/h1-19,22H,20-21,23-24H2,(H,41,44)(H,42,45)
• InChIKey: YUIPNARXYAGKPH-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 70142839) is N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(NCc1ccc(N2CCc3ccccc3C2)cc1)c1cccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is YUIPNARXYAGKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N3O2/c38-37(39,40)30-16-14-27(15-17-30)33-10-3-4-11-34(33)36(45)42-31-9-5-8-28(22-31)35(44)41-23-25-12-18-32(19-13-25)43-21-20-26-6-1-2-7-29(26)24-43/h1-19,22H,20-21,23-24H2,(H,41,44)(H,42,45).

What are the key properties of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 605.66 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70142839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).