N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride

C33H33Cl2FN6O2 — CID 160505153

About N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride

N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride (PubChem CID 160505153) has the molecular formula C33H33Cl2FN6O2 and a molecular weight of 635.57 g/mol. Its IUPAC name is N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride
• PubChem CID: 160505153
• Molecular Formula: C33H33Cl2FN6O2
• Molecular Weight: 635.57 g/mol
• Exact Mass: 634.20
• IUPAC Name: N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride
• SMILES: C[C@@H](NC(=O)c1cc(NC(=O)C2CCNCC2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1.Cl.Cl
• InChI: InChI=1S/C33H31FN6O2.2ClH/c1-20(21-6-8-27(34)9-7-21)38-33(42)26-14-25(15-28(16-26)39-32(41)22-10-12-35-13-11-22)30-19-37-31(40-30)29-17-23-4-2-3-5-24(23)18-36-29;;/h2-9,14-20,22,35H,10-13H2,1H3,(H,37,40)(H,38,42)(H,39,41);2*1H/t20-;;/m1../s1
• InChIKey: NAEBVNTZGUIREF-FAVHNTAZSA-N
• XLogP: 6.70
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride?

The IUPAC name of N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride (CID 160505153) is N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride.

What is the SMILES notation for N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride?

The canonical SMILES for N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride is C[C@@H](NC(=O)c1cc(NC(=O)C2CCNCC2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1.Cl.Cl.

What is the InChIKey of N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride?

The InChIKey is NAEBVNTZGUIREF-FAVHNTAZSA-N. The full InChI is InChI=1S/C33H31FN6O2.2ClH/c1-20(21-6-8-27(34)9-7-21)38-33(42)26-14-25(15-28(16-26)39-32(41)22-10-12-35-13-11-22)30-19-37-31(40-30)29-17-23-4-2-3-5-24(23)18-36-29;;/h2-9,14-20,22,35H,10-13H2,1H3,(H,37,40)(H,38,42)(H,39,41);2*1H/t20-;;/m1../s1.

What are the key properties of N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride?

N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride has a molecular weight of 635.57 g/mol, XLogP of 6.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 160505153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).