[4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C26H30ClF3N6O2 — CID 118021907

IUPAC[4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCCCC(F)(F)F
InChIInChI=1S/C26H30ClF3N6O2/c1-15-32-13-21(35(15)3)26(37,22-14-33-16(2)36(22)4)17-7-8-20-18(11-17)23(27)19(24(34-20)38-5)12-31-10-6-9-25(28,29)30/h7-8,11,13-14,31,37H,6,9-10,12H2,1-5H3
InChIKeyQHIAICJHEWUZDP-UHFFFAOYSA-N
MW551.01 g/mol
LogP4.70
Rot. Bonds9

About [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118021907) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118021907
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Name[4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCCCC(F)(F)F
InChIInChI=1S/C26H30ClF3N6O2/c1-15-32-13-21(35(15)3)26(37,22-14-33-16(2)36(22)4)17-7-8-20-18(11-17)23(27)19(24(34-20)38-5)12-31-10-6-9-25(28,29)30/h7-8,11,13-14,31,37H,6,9-10,12H2,1-5H3
InChIKeyQHIAICJHEWUZDP-UHFFFAOYSA-N
XLogP4.70
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118021907) is [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNCCCC(F)(F)F.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is QHIAICJHEWUZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-15-32-13-21(35(15)3)26(37,22-14-33-16(2)36(22)4)17-7-8-20-18(11-17)23(27)19(24(34-20)38-5)12-31-10-6-9-25(28,29)30/h7-8,11,13-14,31,37H,6,9-10,12H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 551.01 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4,4,4-trifluorobutylamino)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118021907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).