methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate

C27H36FN3O3 — CID 46183481

IUPACmethyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN(C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H36FN3O3/c1-19(2)27(26(32)34-5,20-9-11-21(28)12-10-20)15-7-17-31(3)16-6-8-25-29-23-14-13-22(33-4)18-24(23)30-25/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,29,30)
InChIKeyZMYRUKTWDPMWTI-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.12
Rot. Bonds12

About methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate

methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate (PubChem CID 46183481) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate
PubChem CID46183481
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Namemethyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN(C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H36FN3O3/c1-19(2)27(26(32)34-5,20-9-11-21(28)12-10-20)15-7-17-31(3)16-6-8-25-29-23-14-13-22(33-4)18-24(23)30-25/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,29,30)
InChIKeyZMYRUKTWDPMWTI-UHFFFAOYSA-N
XLogP5.12
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate (CID 46183481) is methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate is COC(=O)C(CCCN(C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate?
The InChIKey is ZMYRUKTWDPMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-19(2)27(26(32)34-5,20-9-11-21(28)12-10-20)15-7-17-31(3)16-6-8-25-29-23-14-13-22(33-4)18-24(23)30-25/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,29,30).
What are the key properties of methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate?
methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate has a molecular weight of 469.60 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate is sourced from PubChem (CID 46183481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).