6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione

C27H22F5N7O3 — CID 42606187

IUPAC6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESNc1nc2cc(F)ccc2n1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H22F5N7O3/c28-18-5-1-16(2-6-18)15-39-25(40)36-24(34-11-12-37-22-10-7-19(29)13-21(22)35-23(37)33)38(26(39)41)14-17-3-8-20(9-4-17)42-27(30,31)32/h1-10,13H,11-12,14-15H2,(H2,33,35)(H,34,36,40)
InChIKeyVWDHIOIIKXBRKE-UHFFFAOYSA-N
MW587.51 g/mol
LogP3.72
Rot. Bonds9

About 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione

6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 42606187) has the molecular formula C27H22F5N7O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione
PubChem CID42606187
Molecular FormulaC27H22F5N7O3
Molecular Weight587.51 g/mol
Exact Mass587.17
IUPAC Name6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESNc1nc2cc(F)ccc2n1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H22F5N7O3/c28-18-5-1-16(2-6-18)15-39-25(40)36-24(34-11-12-37-22-10-7-19(29)13-21(22)35-23(37)33)38(26(39)41)14-17-3-8-20(9-4-17)42-27(30,31)32/h1-10,13H,11-12,14-15H2,(H2,33,35)(H,34,36,40)
InChIKeyVWDHIOIIKXBRKE-UHFFFAOYSA-N
XLogP3.72
TPSA121.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione with MolForge

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Related Compounds

6-[2-[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42605962
6-[2-(2-amino-6,7-difluorobenzimidazol-1-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42606072
2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide
CID 42605737
5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 43661623
6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42606542
6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42606782
6-[2-(2-amino-3-pyridinyl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 24861734
3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione
CID 24861755
2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 157365685
[5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332052
tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate
CID 59550708
1-[2-(4-fluorophenyl)ethyl]-5-methylbenzimidazol-2-amine
CID 43661501

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione (CID 42606187) is 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione is Nc1nc2cc(F)ccc2n1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is VWDHIOIIKXBRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N7O3/c28-18-5-1-16(2-6-18)15-39-25(40)36-24(34-11-12-37-22-10-7-19(29)13-21(22)35-23(37)33)38(26(39)41)14-17-3-8-20(9-4-17)42-27(30,31)32/h1-10,13H,11-12,14-15H2,(H2,33,35)(H,34,36,40).
What are the key properties of 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione?
6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 587.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 42606187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).