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

C38H42F3N5O5 — CID 123180622

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123180622) has the molecular formula C38H42F3N5O5 and a molecular weight of 705.78 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-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-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123180622
• Molecular Formula: C38H42F3N5O5
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.31
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-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)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H42F3N5O5/c1-4-6-18-44(19-7-5-2)37(50)33-20-25(3)46(43-33)34-17-14-29(42-35(48)26-12-15-31(16-13-26)51-38(39,40)41)22-32(34)36(49)45-23-28-11-9-8-10-27(28)21-30(45)24-47/h8-17,20,22,30,47H,4-7,18-19,21,23-24H2,1-3H3,(H,42,48)
• InChIKey: PEQGGAOVJHBDNH-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	6.93
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-(hydroxymethyl)-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-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123180622) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is PEQGGAOVJHBDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O5/c1-4-6-18-44(19-7-5-2)37(50)33-20-25(3)46(43-33)34-17-14-29(42-35(48)26-12-15-31(16-13-26)51-38(39,40)41)22-32(34)36(49)45-23-28-11-9-8-10-27(28)21-30(45)24-47/h8-17,20,22,30,47H,4-7,18-19,21,23-24H2,1-3H3,(H,42,48).

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 705.78 g/mol, XLogP of 6.93, 13 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-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123180622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).