1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone

C26H22F5N3O2 — CID 121391394

IUPAC1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone
SMILESCCC(F)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4F)cc(C(C)=O)nc3c2)cn1)C(F)(F)F
InChIInChI=1S/C26H22F5N3O2/c1-4-25(28,26(29,30)31)24-13-34(14-32-24)12-16-5-7-19-20(11-22(15(2)35)33-23(19)9-16)18-8-6-17(36-3)10-21(18)27/h5-11,13-14H,4,12H2,1-3H3
InChIKeyRIBHZNMRKMPZAB-UHFFFAOYSA-N
MW503.47 g/mol
LogP6.63
Rot. Bonds7

About 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone

1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone (PubChem CID 121391394) has the molecular formula C26H22F5N3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone
PubChem CID121391394
Molecular FormulaC26H22F5N3O2
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC Name1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone
SMILESCCC(F)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4F)cc(C(C)=O)nc3c2)cn1)C(F)(F)F
InChIInChI=1S/C26H22F5N3O2/c1-4-25(28,26(29,30)31)24-13-34(14-32-24)12-16-5-7-19-20(11-22(15(2)35)33-23(19)9-16)18-8-6-17(36-3)10-21(18)27/h5-11,13-14H,4,12H2,1-3H3
InChIKeyRIBHZNMRKMPZAB-UHFFFAOYSA-N
XLogP6.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone?
The IUPAC name of 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone (CID 121391394) is 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone is CCC(F)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4F)cc(C(C)=O)nc3c2)cn1)C(F)(F)F.
What is the InChIKey of 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone?
The InChIKey is RIBHZNMRKMPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2/c1-4-25(28,26(29,30)31)24-13-34(14-32-24)12-16-5-7-19-20(11-22(15(2)35)33-23(19)9-16)18-8-6-17(36-3)10-21(18)27/h5-11,13-14H,4,12H2,1-3H3.
What are the key properties of 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone?
1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone has a molecular weight of 503.47 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinolin-2-yl]ethanone is sourced from PubChem (CID 121391394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).