[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

C28H32F2N4O2 — CID 86343757

IUPAC[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC(N2CCC(F)C(O)C2)CC1
InChIInChI=1S/C28H32F2N4O2/c1-19(23-4-2-3-5-24(23)20-6-8-21(29)9-7-20)34-18-31-16-26(34)28(36)32-13-10-22(11-14-32)33-15-12-25(30)27(35)17-33/h2-9,16,18-19,22,25,27,35H,10-15,17H2,1H3/t19-,25?,27?/m0/s1
InChIKeyYUOLUCBOYYXVIO-ZKOIANSBSA-N
MW494.59 g/mol
LogP4.31
Rot. Bonds5

About [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 86343757) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID86343757
Molecular FormulaC28H32F2N4O2
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC(N2CCC(F)C(O)C2)CC1
InChIInChI=1S/C28H32F2N4O2/c1-19(23-4-2-3-5-24(23)20-6-8-21(29)9-7-20)34-18-31-16-26(34)28(36)32-13-10-22(11-14-32)33-15-12-25(30)27(35)17-33/h2-9,16,18-19,22,25,27,35H,10-15,17H2,1H3/t19-,25?,27?/m0/s1
InChIKeyYUOLUCBOYYXVIO-ZKOIANSBSA-N
XLogP4.31
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The IUPAC name of [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (CID 86343757) is [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.
What is the SMILES notation for [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The canonical SMILES for [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC(N2CCC(F)C(O)C2)CC1.
What is the InChIKey of [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is YUOLUCBOYYXVIO-ZKOIANSBSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c1-19(23-4-2-3-5-24(23)20-6-8-21(29)9-7-20)34-18-31-16-26(34)28(36)32-13-10-22(11-14-32)33-15-12-25(30)27(35)17-33/h2-9,16,18-19,22,25,27,35H,10-15,17H2,1H3/t19-,25?,27?/m0/s1.
What are the key properties of [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 494.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 86343757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).