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

C25H21F5N4O2 — CID 121391537

IUPAC4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide
SMILESCCC(F)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1)C(F)(F)F
InChIInChI=1S/C25H21F5N4O2/c1-3-24(27,25(28,29)30)22-12-34(13-32-22)11-14-4-6-17-18(10-21(23(31)35)33-20(17)8-14)16-7-5-15(36-2)9-19(16)26/h4-10,12-13H,3,11H2,1-2H3,(H2,31,35)
InChIKeyNGHTZBXDPRRARW-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.53
Rot. Bonds7

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

4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide (PubChem CID 121391537) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide
PubChem CID121391537
Molecular FormulaC25H21F5N4O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide
SMILESCCC(F)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1)C(F)(F)F
InChIInChI=1S/C25H21F5N4O2/c1-3-24(27,25(28,29)30)22-12-34(13-32-22)11-14-4-6-17-18(10-21(23(31)35)33-20(17)8-14)16-7-5-15(36-2)9-19(16)26/h4-10,12-13H,3,11H2,1-2H3,(H2,31,35)
InChIKeyNGHTZBXDPRRARW-UHFFFAOYSA-N
XLogP5.53
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide (CID 121391537) is 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide is CCC(F)(c1cn(Cc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1)C(F)(F)F.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide?
The InChIKey is NGHTZBXDPRRARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-3-24(27,25(28,29)30)22-12-34(13-32-22)11-14-4-6-17-18(10-21(23(31)35)33-20(17)8-14)16-7-5-15(36-2)9-19(16)26/h4-10,12-13H,3,11H2,1-2H3,(H2,31,35).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide?
4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-7-[[4-(1,1,1,2-tetrafluorobutan-2-yl)imidazol-1-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 121391537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).