ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate

C35H41FN4O5 — CID 174504869

IUPACethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CNC(=O)c3nc(-c4ccc(F)cc4)n(CCC(O)CC(O)CC)c3C(C)C)cn2)c1
InChIInChI=1S/C35H41FN4O5/c1-5-28(41)19-29(42)16-17-40-32(22(3)4)31(39-33(40)24-11-13-27(36)14-12-24)34(43)38-21-23-10-15-30(37-20-23)25-8-7-9-26(18-25)35(44)45-6-2/h7-15,18,20,22,28-29,41-42H,5-6,16-17,19,21H2,1-4H3,(H,38,43)
InChIKeyDEDPHNDPEUSLID-UHFFFAOYSA-N
MW616.73 g/mol
LogP5.89
Rot. Bonds14

About ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate

ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate (PubChem CID 174504869) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
PubChem CID174504869
Molecular FormulaC35H41FN4O5
Molecular Weight616.73 g/mol
Exact Mass616.31
IUPAC Nameethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CNC(=O)c3nc(-c4ccc(F)cc4)n(CCC(O)CC(O)CC)c3C(C)C)cn2)c1
InChIInChI=1S/C35H41FN4O5/c1-5-28(41)19-29(42)16-17-40-32(22(3)4)31(39-33(40)24-11-13-27(36)14-12-24)34(43)38-21-23-10-15-30(37-20-23)25-8-7-9-26(18-25)35(44)45-6-2/h7-15,18,20,22,28-29,41-42H,5-6,16-17,19,21H2,1-4H3,(H,38,43)
InChIKeyDEDPHNDPEUSLID-UHFFFAOYSA-N
XLogP5.89
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate?
The IUPAC name of ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate (CID 174504869) is ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate is CCOC(=O)c1cccc(-c2ccc(CNC(=O)c3nc(-c4ccc(F)cc4)n(CCC(O)CC(O)CC)c3C(C)C)cn2)c1.
What is the InChIKey of ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate?
The InChIKey is DEDPHNDPEUSLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-5-28(41)19-29(42)16-17-40-32(22(3)4)31(39-33(40)24-11-13-27(36)14-12-24)34(43)38-21-23-10-15-30(37-20-23)25-8-7-9-26(18-25)35(44)45-6-2/h7-15,18,20,22,28-29,41-42H,5-6,16-17,19,21H2,1-4H3,(H,38,43).
What are the key properties of ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate?
ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate has a molecular weight of 616.73 g/mol, XLogP of 5.89, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 174504869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).