N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide

C20H18F4N4O — CID 135180521

IUPACN-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NC1CC2=C(C=C1F)CNCC2)c1cn(Cc2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C20H18F4N4O/c21-14-5-13-7-25-2-1-12(13)6-17(14)27-20(29)18-9-28(10-26-18)8-11-3-15(22)19(24)16(23)4-11/h3-5,9-10,17,25H,1-2,6-8H2,(H,27,29)
InChIKeySONLODHILQZAKA-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.99
Rot. Bonds4

About N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide

N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 135180521) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
PubChem CID135180521
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC NameN-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NC1CC2=C(C=C1F)CNCC2)c1cn(Cc2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C20H18F4N4O/c21-14-5-13-7-25-2-1-12(13)6-17(14)27-20(29)18-9-28(10-26-18)8-11-3-15(22)19(24)16(23)4-11/h3-5,9-10,17,25H,1-2,6-8H2,(H,27,29)
InChIKeySONLODHILQZAKA-UHFFFAOYSA-N
XLogP2.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide (CID 135180521) is N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide is O=C(NC1CC2=C(C=C1F)CNCC2)c1cn(Cc2cc(F)c(F)c(F)c2)cn1.
What is the InChIKey of N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is SONLODHILQZAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c21-14-5-13-7-25-2-1-12(13)6-17(14)27-20(29)18-9-28(10-26-18)8-11-3-15(22)19(24)16(23)4-11/h3-5,9-10,17,25H,1-2,6-8H2,(H,27,29).
What are the key properties of N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 406.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 135180521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).