3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane

C34H32F6N4O2 — CID 167505678

IUPAC3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane
SMILESC.O=CCCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5F)ccc4F)[nH]3)CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C33H28F6N4O2.CH4/c34-25-7-6-22(45-30-26(35)17-27-23(29(30)36)8-11-40-27)16-24(25)31-41-18-28(42-31)32(9-12-43(13-10-32)19-33(37,38)39)21-5-1-3-20(15-21)4-2-14-44;/h1,3,5-8,11,14-18,40H,2,4,9-10,12-13,19H2,(H,41,42);1H4
InChIKeyYVWXZZNCARAWKD-UHFFFAOYSA-N
MW642.64 g/mol
LogP8.48
Rot. Bonds9

About 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane

3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane (PubChem CID 167505678) has the molecular formula C34H32F6N4O2 and a molecular weight of 642.64 g/mol. Its IUPAC name is 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane.

Molecular Properties

Compound Name3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane
PubChem CID167505678
Molecular FormulaC34H32F6N4O2
Molecular Weight642.64 g/mol
Exact Mass642.24
IUPAC Name3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane
SMILESC.O=CCCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5F)ccc4F)[nH]3)CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C33H28F6N4O2.CH4/c34-25-7-6-22(45-30-26(35)17-27-23(29(30)36)8-11-40-27)16-24(25)31-41-18-28(42-31)32(9-12-43(13-10-32)19-33(37,38)39)21-5-1-3-20(15-21)4-2-14-44;/h1,3,5-8,11,14-18,40H,2,4,9-10,12-13,19H2,(H,41,42);1H4
InChIKeyYVWXZZNCARAWKD-UHFFFAOYSA-N
XLogP8.48
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.64
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane?
The IUPAC name of 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane (CID 167505678) is 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane.
What is the SMILES notation for 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane?
The canonical SMILES for 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane is C.O=CCCc1cccc(C2(c3cnc(-c4cc(Oc5c(F)cc6[nH]ccc6c5F)ccc4F)[nH]3)CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane?
The InChIKey is YVWXZZNCARAWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6N4O2.CH4/c34-25-7-6-22(45-30-26(35)17-27-23(29(30)36)8-11-40-27)16-24(25)31-41-18-28(42-31)32(9-12-43(13-10-32)19-33(37,38)39)21-5-1-3-20(15-21)4-2-14-44;/h1,3,5-8,11,14-18,40H,2,4,9-10,12-13,19H2,(H,41,42);1H4.
What are the key properties of 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane?
3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane has a molecular weight of 642.64 g/mol, XLogP of 8.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]propanal;methane is sourced from PubChem (CID 167505678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).