N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C32H33ClFN7O4 — CID 123564578

About N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 123564578) has the molecular formula C32H33ClFN7O4 and a molecular weight of 634.11 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 123564578
• Molecular Formula: C32H33ClFN7O4
• Molecular Weight: 634.11 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)C2CN(c4cccc(Cl)c4F)N=N2)C3C(=O)Nc2ccc(C(N)=O)cc2)CC1
• InChI: InChI=1S/C32H33ClFN7O4/c1-45-21-12-15-39(16-13-21)26-6-2-4-23-22(26)14-17-40(29(23)31(43)36-20-10-8-19(9-11-20)30(35)42)32(44)25-18-41(38-37-25)27-7-3-5-24(33)28(27)34/h2-11,21,25,29H,12-18H2,1H3,(H2,35,42)(H,36,43)
• InChIKey: HWPJAADNPKCLTJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 123564578) is N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COC1CCN(c2cccc3c2CCN(C(=O)C2CN(c4cccc(Cl)c4F)N=N2)C3C(=O)Nc2ccc(C(N)=O)cc2)CC1.

What is the InChIKey of N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is HWPJAADNPKCLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O4/c1-45-21-12-15-39(16-13-21)26-6-2-4-23-22(26)14-17-40(29(23)31(43)36-20-10-8-19(9-11-20)30(35)42)32(44)25-18-41(38-37-25)27-7-3-5-24(33)28(27)34/h2-11,21,25,29H,12-18H2,1H3,(H2,35,42)(H,36,43).

What are the key properties of N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 634.11 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoylphenyl)-2-[1-(3-chloro-2-fluorophenyl)-4,5-dihydrotriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 123564578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).