2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide

C27H29F2N3O4 — CID 58773180

IUPAC2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H29F2N3O4/c1-16(2)25-24(27(35)30-15-17-4-3-5-20(29)12-17)31-26(18-6-8-19(28)9-7-18)32(25)11-10-22-13-21(33)14-23(34)36-22/h3-9,12,16,21-22,33H,10-11,13-15H2,1-2H3,(H,30,35)/t21-,22-/m1/s1
InChIKeyYHGUDNFRGPYZID-FGZHOGPDSA-N
MW497.54 g/mol
LogP4.34
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide

2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide (PubChem CID 58773180) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
PubChem CID58773180
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H29F2N3O4/c1-16(2)25-24(27(35)30-15-17-4-3-5-20(29)12-17)31-26(18-6-8-19(28)9-7-18)32(25)11-10-22-13-21(33)14-23(34)36-22/h3-9,12,16,21-22,33H,10-11,13-15H2,1-2H3,(H,30,35)/t21-,22-/m1/s1
InChIKeyYHGUDNFRGPYZID-FGZHOGPDSA-N
XLogP4.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide (CID 58773180) is 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide is CC(C)c1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The InChIKey is YHGUDNFRGPYZID-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-16(2)25-24(27(35)30-15-17-4-3-5-20(29)12-17)31-26(18-6-8-19(28)9-7-18)32(25)11-10-22-13-21(33)14-23(34)36-22/h3-9,12,16,21-22,33H,10-11,13-15H2,1-2H3,(H,30,35)/t21-,22-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 58773180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).