N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide

C27H21FN4O — CID 16739062

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
SMILESC[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O/c1-17(18-9-11-23(28)12-10-18)31-27(33)21-8-4-7-20(13-21)25-16-30-26(32-25)24-14-19-5-2-3-6-22(19)15-29-24/h2-17H,1H3,(H,30,32)(H,31,33)/t17-/m1/s1
InChIKeySIBDJDZVNXVLEX-QGZVFWFLSA-N
MW436.49 g/mol
LogP5.92
Rot. Bonds5

About N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide (PubChem CID 16739062) has the molecular formula C27H21FN4O and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
PubChem CID16739062
Molecular FormulaC27H21FN4O
Molecular Weight436.49 g/mol
Exact Mass436.17
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
SMILESC[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O/c1-17(18-9-11-23(28)12-10-18)31-27(33)21-8-4-7-20(13-21)25-16-30-26(32-25)24-14-19-5-2-3-6-22(19)15-29-24/h2-17H,1H3,(H,30,32)(H,31,33)/t17-/m1/s1
InChIKeySIBDJDZVNXVLEX-QGZVFWFLSA-N
XLogP5.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide (CID 16739062) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide is C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?
The InChIKey is SIBDJDZVNXVLEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H21FN4O/c1-17(18-9-11-23(28)12-10-18)31-27(33)21-8-4-7-20(13-21)25-16-30-26(32-25)24-14-19-5-2-3-6-22(19)15-29-24/h2-17H,1H3,(H,30,32)(H,31,33)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide is sourced from PubChem (CID 16739062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).