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

C20H16F4N4O — CID 134518251

IUPACN-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1F)CNCC2)c1cn(Cc2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C20H16F4N4O/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/h3-6,9-10,25H,1-2,7-8H2,(H,27,29)
InChIKeyGDQGLTDNOXSYRH-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.39
Rot. Bonds4

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

N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 134518251) has the molecular formula C20H16F4N4O and a molecular weight of 404.37 g/mol. Its IUPAC name is N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
PubChem CID134518251
Molecular FormulaC20H16F4N4O
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC NameN-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1F)CNCC2)c1cn(Cc2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C20H16F4N4O/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/h3-6,9-10,25H,1-2,7-8H2,(H,27,29)
InChIKeyGDQGLTDNOXSYRH-UHFFFAOYSA-N
XLogP3.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.39
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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Related Compounds

N-(7-fluoro-1,2,3,4,5,6-hexahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
CID 135180521
ethyl 2-[[1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 129233340
N-[1-[(3,5-difluorophenyl)methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518256
N-[1-(pyridin-3-ylmethyl)imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209382
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
1-(2-aminoethyl)-N-(5-bromo-2-fluorophenyl)imidazole-4-carboxamide
CID 107496029
N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 162444790
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 107496656
methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate
CID 162444706
1-(2-aminoethyl)-N-(3-fluoro-4-pyridinyl)imidazole-4-carboxamide
CID 107595032
N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
CID 177249614

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide (CID 134518251) is N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide is O=C(Nc1cc2c(cc1F)CNCC2)c1cn(Cc2cc(F)c(F)c(F)c2)cn1.
What is the InChIKey of N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is GDQGLTDNOXSYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O/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/h3-6,9-10,25H,1-2,7-8H2,(H,27,29).
What are the key properties of N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
N-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 404.37 g/mol, XLogP of 3.39, 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-tetrahydroisoquinolin-6-yl)-1-[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 134518251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).