(2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole

C28H34FN3 — CID 118262166

IUPAC(2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1cc(F)n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C28H34FN3/c1-18(2)24-16-23(22-11-9-8-10-12-22)17-25(19(3)4)27(24)32-26(29)15-20(5)28(32)31-14-13-30(7)21(31)6/h8-19,21H,1-7H3/t21-/m0/s1
InChIKeyRZPVGQGKDOQNDV-NRFANRHFSA-N
MW431.60 g/mol
LogP7.41
Rot. Bonds5

About (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole

(2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole (PubChem CID 118262166) has the molecular formula C28H34FN3 and a molecular weight of 431.60 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole.

Molecular Properties

Compound Name(2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
PubChem CID118262166
Molecular FormulaC28H34FN3
Molecular Weight431.60 g/mol
Exact Mass431.27
IUPAC Name(2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1cc(F)n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C28H34FN3/c1-18(2)24-16-23(22-11-9-8-10-12-22)17-25(19(3)4)27(24)32-26(29)15-20(5)28(32)31-14-13-30(7)21(31)6/h8-19,21H,1-7H3/t21-/m0/s1
InChIKeyRZPVGQGKDOQNDV-NRFANRHFSA-N
XLogP7.41
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The IUPAC name of (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole (CID 118262166) is (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole.
What is the SMILES notation for (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The canonical SMILES for (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole is Cc1cc(F)n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1N1C=CN(C)[C@@H]1C.
What is the InChIKey of (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The InChIKey is RZPVGQGKDOQNDV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34FN3/c1-18(2)24-16-23(22-11-9-8-10-12-22)17-25(19(3)4)27(24)32-26(29)15-20(5)28(32)31-14-13-30(7)21(31)6/h8-19,21H,1-7H3/t21-/m0/s1.
What are the key properties of (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
(2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole has a molecular weight of 431.60 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole is sourced from PubChem (CID 118262166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).