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

C31H29FN4O2 — CID 24876370

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)cc1C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C31H29FN4O2/c1-19(2)18-38-29-13-10-23(14-26(29)31(37)35-20(3)21-8-11-25(32)12-9-21)28-17-34-30(36-28)27-15-22-6-4-5-7-24(22)16-33-27/h4-17,19-20H,18H2,1-3H3,(H,34,36)(H,35,37)/t20-/m1/s1
InChIKeyALZWNQQXRCKQSL-HXUWFJFHSA-N
MW508.60 g/mol
LogP6.96
Rot. Bonds8

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

N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide (PubChem CID 24876370) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide
PubChem CID24876370
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)cc1C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C31H29FN4O2/c1-19(2)18-38-29-13-10-23(14-26(29)31(37)35-20(3)21-8-11-25(32)12-9-21)28-17-34-30(36-28)27-15-22-6-4-5-7-24(22)16-33-27/h4-17,19-20H,18H2,1-3H3,(H,34,36)(H,35,37)/t20-/m1/s1
InChIKeyALZWNQQXRCKQSL-HXUWFJFHSA-N
XLogP6.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide (CID 24876370) is N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)cc1C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide?
The InChIKey is ALZWNQQXRCKQSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-19(2)18-38-29-13-10-23(14-26(29)31(37)35-20(3)21-8-11-25(32)12-9-21)28-17-34-30(36-28)27-15-22-6-4-5-7-24(22)16-33-27/h4-17,19-20H,18H2,1-3H3,(H,34,36)(H,35,37)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide has a molecular weight of 508.60 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 24876370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).