1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide

C32H36F2N4O3 — CID 175246894

IUPAC1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCCC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccnc(-c3ccccc3F)c2)c1C(C)C
InChIInChI=1S/C32H36F2N4O3/c1-4-24(39)18-25(40)14-16-38-30(20(2)3)29(37-31(38)22-9-11-23(33)12-10-22)32(41)36-19-21-13-15-35-28(17-21)26-7-5-6-8-27(26)34/h5-13,15,17,20,24-25,39-40H,4,14,16,18-19H2,1-3H3,(H,36,41)
InChIKeyFWDKWWFLXDOFCC-UHFFFAOYSA-N
MW562.66 g/mol
LogP5.86
Rot. Bonds12

About 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide

1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide (PubChem CID 175246894) has the molecular formula C32H36F2N4O3 and a molecular weight of 562.66 g/mol. Its IUPAC name is 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
PubChem CID175246894
Molecular FormulaC32H36F2N4O3
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCCC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccnc(-c3ccccc3F)c2)c1C(C)C
InChIInChI=1S/C32H36F2N4O3/c1-4-24(39)18-25(40)14-16-38-30(20(2)3)29(37-31(38)22-9-11-23(33)12-10-22)32(41)36-19-21-13-15-35-28(17-21)26-7-5-6-8-27(26)34/h5-13,15,17,20,24-25,39-40H,4,14,16,18-19H2,1-3H3,(H,36,41)
InChIKeyFWDKWWFLXDOFCC-UHFFFAOYSA-N
XLogP5.86
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide (CID 175246894) is 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide is CCC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccnc(-c3ccccc3F)c2)c1C(C)C.
What is the InChIKey of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
The InChIKey is FWDKWWFLXDOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O3/c1-4-24(39)18-25(40)14-16-38-30(20(2)3)29(37-31(38)22-9-11-23(33)12-10-22)32(41)36-19-21-13-15-35-28(17-21)26-7-5-6-8-27(26)34/h5-13,15,17,20,24-25,39-40H,4,14,16,18-19H2,1-3H3,(H,36,41).
What are the key properties of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 175246894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).