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

C30H26FN5O2 — CID 91319187

IUPACN-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(C(=O)N(CC)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1
InChIInChI=1S/C30H26FN5O2/c1-3-28(37)34-24-14-21(13-22(15-24)30(38)36(4-2)25-11-9-23(31)10-12-25)27-18-33-29(35-27)26-16-19-7-5-6-8-20(19)17-32-26/h5-18H,3-4H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyCGTFQKKCWUFUPV-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.45
Rot. Bonds7

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

N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide (PubChem CID 91319187) has the molecular formula C30H26FN5O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide
PubChem CID91319187
Molecular FormulaC30H26FN5O2
Molecular Weight507.57 g/mol
Exact Mass507.21
IUPAC NameN-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(C(=O)N(CC)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1
InChIInChI=1S/C30H26FN5O2/c1-3-28(37)34-24-14-21(13-22(15-24)30(38)36(4-2)25-11-9-23(31)10-12-25)27-18-33-29(35-27)26-16-19-7-5-6-8-20(19)17-32-26/h5-18H,3-4H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyCGTFQKKCWUFUPV-UHFFFAOYSA-N
XLogP6.45
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide?
The IUPAC name of N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide (CID 91319187) is N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide.
What is the SMILES notation for N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide?
The canonical SMILES for N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide is CCC(=O)Nc1cc(C(=O)N(CC)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.
What is the InChIKey of N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide?
The InChIKey is CGTFQKKCWUFUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2/c1-3-28(37)34-24-14-21(13-22(15-24)30(38)36(4-2)25-11-9-23(31)10-12-25)27-18-33-29(35-27)26-16-19-7-5-6-8-20(19)17-32-26/h5-18H,3-4H2,1-2H3,(H,33,35)(H,34,37).
What are the key properties of N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide?
N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide has a molecular weight of 507.57 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide is sourced from PubChem (CID 91319187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).