N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C37H40F3N5O5 — CID 123710432

About N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123710432) has the molecular formula C37H40F3N5O5 and a molecular weight of 691.75 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123710432
• Molecular Formula: C37H40F3N5O5
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.30
• IUPAC Name: N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2C(=O)N2Cc3ccccc3CC2O)n1
• InChI: InChI=1S/C37H40F3N5O5/c1-4-6-18-43(19-7-5-2)36(49)31-20-24(3)45(42-31)32-17-14-28(41-34(47)25-12-15-29(16-13-25)50-37(38,39)40)22-30(32)35(48)44-23-27-11-9-8-10-26(27)21-33(44)46/h8-17,20,22,33,46H,4-7,18-19,21,23H2,1-3H3,(H,41,47)
• InChIKey: QZVJSYRYAJDXRE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123710432) is N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2C(=O)N2Cc3ccccc3CC2O)n1.

What is the InChIKey of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is QZVJSYRYAJDXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O5/c1-4-6-18-43(19-7-5-2)36(49)31-20-24(3)45(42-31)32-17-14-28(41-34(47)25-12-15-29(16-13-25)50-37(38,39)40)22-30(32)35(48)44-23-27-11-9-8-10-26(27)21-33(44)46/h8-17,20,22,33,46H,4-7,18-19,21,23H2,1-3H3,(H,41,47).

What are the key properties of N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 691.75 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123710432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).