(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine

C27H28F4N4O — CID 162614693

IUPAC(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine
SMILES[H]/N=C/[C@H](CC)[C@H](CCOc1ccnc2ccc(F)cc12)CC(C)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C27H28F4N4O/c1-3-17(15-32)18(9-11-36-25-8-10-33-22-7-5-20(28)14-21(22)25)12-16(2)26-34-23-6-4-19(27(29,30)31)13-24(23)35-26/h4-8,10,13-18,32H,3,9,11-12H2,1-2H3,(H,34,35)/b32-15+/t16?,17-,18+/m0/s1
InChIKeySLCIIASQOIZTRO-ZYZRDKBLSA-N
MW500.54 g/mol
LogP7.52
Rot. Bonds10

About (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine

(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine (PubChem CID 162614693) has the molecular formula C27H28F4N4O and a molecular weight of 500.54 g/mol. Its IUPAC name is (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine.

Molecular Properties

Compound Name(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine
PubChem CID162614693
Molecular FormulaC27H28F4N4O
Molecular Weight500.54 g/mol
Exact Mass500.22
IUPAC Name(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine
SMILES[H]/N=C/[C@H](CC)[C@H](CCOc1ccnc2ccc(F)cc12)CC(C)c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C27H28F4N4O/c1-3-17(15-32)18(9-11-36-25-8-10-33-22-7-5-20(28)14-21(22)25)12-16(2)26-34-23-6-4-19(27(29,30)31)13-24(23)35-26/h4-8,10,13-18,32H,3,9,11-12H2,1-2H3,(H,34,35)/b32-15+/t16?,17-,18+/m0/s1
InChIKeySLCIIASQOIZTRO-ZYZRDKBLSA-N
XLogP7.52
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine?
The IUPAC name of (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine (CID 162614693) is (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine.
What is the SMILES notation for (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine?
The canonical SMILES for (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine is [H]/N=C/[C@H](CC)[C@H](CCOc1ccnc2ccc(F)cc12)CC(C)c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine?
The InChIKey is SLCIIASQOIZTRO-ZYZRDKBLSA-N. The full InChI is InChI=1S/C27H28F4N4O/c1-3-17(15-32)18(9-11-36-25-8-10-33-22-7-5-20(28)14-21(22)25)12-16(2)26-34-23-6-4-19(27(29,30)31)13-24(23)35-26/h4-8,10,13-18,32H,3,9,11-12H2,1-2H3,(H,34,35)/b32-15+/t16?,17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine?
(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine has a molecular weight of 500.54 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine is sourced from PubChem (CID 162614693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).