2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one

C25H26F4N4O3 — CID 138403702

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one
SMILESCOc1ccc(CC2NC(=O)CC(c3cn(C(C)c4ccc(C(F)(F)F)cc4F)cn3)N2)cc1OC
InChIInChI=1S/C25H26F4N4O3/c1-14(17-6-5-16(10-18(17)26)25(27,28)29)33-12-20(30-13-33)19-11-24(34)32-23(31-19)9-15-4-7-21(35-2)22(8-15)36-3/h4-8,10,12-14,19,23,31H,9,11H2,1-3H3,(H,32,34)
InChIKeyRCXBTWGJPSMNBV-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.39
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one

2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one (PubChem CID 138403702) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one
PubChem CID138403702
Molecular FormulaC25H26F4N4O3
Molecular Weight506.50 g/mol
Exact Mass506.19
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one
SMILESCOc1ccc(CC2NC(=O)CC(c3cn(C(C)c4ccc(C(F)(F)F)cc4F)cn3)N2)cc1OC
InChIInChI=1S/C25H26F4N4O3/c1-14(17-6-5-16(10-18(17)26)25(27,28)29)33-12-20(30-13-33)19-11-24(34)32-23(31-19)9-15-4-7-21(35-2)22(8-15)36-3/h4-8,10,12-14,19,23,31H,9,11H2,1-3H3,(H,32,34)
InChIKeyRCXBTWGJPSMNBV-UHFFFAOYSA-N
XLogP4.39
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one (CID 138403702) is 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one is COc1ccc(CC2NC(=O)CC(c3cn(C(C)c4ccc(C(F)(F)F)cc4F)cn3)N2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one?
The InChIKey is RCXBTWGJPSMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-14(17-6-5-16(10-18(17)26)25(27,28)29)33-12-20(30-13-33)19-11-24(34)32-23(31-19)9-15-4-7-21(35-2)22(8-15)36-3/h4-8,10,12-14,19,23,31H,9,11H2,1-3H3,(H,32,34).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one?
2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one has a molecular weight of 506.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 138403702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).